diff --git a/mdpow/equil.py b/mdpow/equil.py index a14140e4..56d79f40 100644 --- a/mdpow/equil.py +++ b/mdpow/equil.py @@ -56,7 +56,7 @@ # TODO: change to water distance 1.2 in the future (1.0 for # compatibility with our SAMPL5 runs) #: minimum distance between solute and box surface (in nm) -DIST = {'water': 1.0, 'octanol': 1.5, 'cyclohexane': 1.5, 'wetoctanol': 1.5} +DIST = {'water': 1.0, 'octanol': 1.5, 'cyclohexane': 1.5, 'wetoctanol': 1.5, 'toluene': 1.5} class Simulation(Journalled): """Simple MD simulation of a single compound molecule in water. @@ -123,7 +123,7 @@ def __init__(self, molecule=None, **kwargs): *forcefield* 'OPLS-AA' or 'CHARMM' or 'AMBER' *solvent* - 'water' or 'octanol' or 'cyclohexane' or 'wetoctanol' + 'water' or 'octanol' or 'cyclohexane' or 'wetoctanol' or 'toluene' *solventmodel* ``None`` chooses the default (e.g, :data:`mdpow.forcefields.DEFAULT_WATER_MODEL` for ``solvent == "water"``. Other options are the models defined in @@ -658,3 +658,8 @@ def _setup_solvate(self, **kwargs): ionkwargs['struct'] = sol['struct'] params = gromacs.setup.solvate_ion(**ionkwargs) return params + +class TolueneSimulation(Simulation): + """Equilibrium MD of a solute in a box of toluene.""" + solvent_default = 'toluene' + dirname_default = os.path.join(Simulation.topdir_default, solvent_default) \ No newline at end of file diff --git a/mdpow/fep.py b/mdpow/fep.py index b0ce0dba..e8d764e4 100644 --- a/mdpow/fep.py +++ b/mdpow/fep.py @@ -87,10 +87,15 @@ :members: :inherited-members: +.. autoclass:: Gtol + :members: + :inherited-members: + .. autofunction:: pOW .. autofunction:: pCW +.. autofunction:: pTW Developer notes --------------- @@ -1325,6 +1330,13 @@ class Gwoct(Goct): dirname_default = os.path.join(Gsolv.topdir_default, solvent_default) +class Gtol(Gsolv): + """Sets up and analyses MD to obtain the solvation free energy of a solute in toluene. + """ + solvent_default = "toluene" + dirname_default = os.path.join(Gsolv.topdir_default, solvent_default) + + def p_transfer(G1, G2, **kwargs): """Compute partition coefficient from two :class:`Gsolv` objects. @@ -1440,6 +1452,7 @@ def p_transfer(G1, G2, **kwargs): # lower case initials, in reverse order of transfer, e.g. # water -> octanol: P_ow # water -> cyclohexane: P_cw + # water -> toluene: P_tw coefficient = "P_{0}{1}".format( G2.solvent_type.lower()[0], G1.solvent_type.lower()[0]) @@ -1542,3 +1555,48 @@ def pCW(G1, G2, **kwargs): logger.error(msg) raise ValueError(msg) return p_transfer(*args, **kwargs) + +def pTW(G1, G2, **kwargs): + """Compute water-toluene partition coefficient from two :class:`Gsolv` objects. + + transfer free energy from water into toluene:: + + DeltaDeltaG0 = DeltaG0_tol - DeltaG0_water + + toluene/water partition coefficient:: + + log P_tol/wat = log [X]_tol/[X]_wat + + :Arguments: + *G1*, *G2* + *G1* and *G2* should be a :class:`Ghyd` and a :class:`Gtol` instance, + but order does not matter + *force* + force rereading of data files even if some data were already stored [False] + *stride* + analyze every *stride*-th datapoint in the dV/dlambda files + *start* + Start frame of data analyzed in every fep window. + *stop* + Stop frame of data analyzed in every fep window. + *SI* + Set to ``True`` if you want to perform statistical inefficiency + to preprocess the data. + *estimator* + Set to ``alchemlyb`` if you want to use alchemlyb estimators, + or ``mdpow`` if you want the default TI method. + *method* + Use `TI`, `BAR` or `MBAR` method in `alchemlyb`, or `TI` in `mdpow`. + + :Returns: (transfer free energy, log10 of the toluene/water partition coefficient = log Ptw) + """ + if G1.solvent_type == "water" and G2.solvent_type == "toluene": + args = (G1, G2) + elif G1.solvent_type == "toluene" and G2.solvent_type == "water": + args = (G2, G1) + else: + msg = "For pTW need water and toluene simulations but instead got {0} and {1}".format( + G1.solvent_type, G2.solvent_type) + logger.error(msg) + raise ValueError(msg) + return p_transfer(*args, **kwargs) \ No newline at end of file diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py index a9aed7c4..c2a2b94b 100644 --- a/mdpow/forcefields.py +++ b/mdpow/forcefields.py @@ -173,7 +173,9 @@ def get_water_model(watermodel=DEFAULT_WATER_MODEL): identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet.gro"), 'wetoctanolnew': GromacsSolventModel( identifier="wetoctanol", itp="1octwetnew.itp", coordinates="1octwet.gro", - description=new_octanol) + description=new_octanol), + 'toluene': GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_oplsaa.gro"), } CHARMM_SOLVENT_MODELS = { @@ -192,6 +194,8 @@ def get_water_model(watermodel=DEFAULT_WATER_MODEL): identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_amber.gro"), 'cyclohexane': GromacsSolventModel( identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_amber.gro"), + 'toluene': GromacsSolventModel( + identifier="toluene", itp="1tol.itp", coordinates="1tol_amber.gro"), } #: Solvents available in GROMACS; the keys of the dictionary @@ -282,7 +286,8 @@ def get_top_template(identifier): """Return the topology file template suitable for the solvent model.""" templates = {'water': 'system.top', 'octanol': 'system.top', - 'cyclohexane': 'system.top', 'wetoctanol': 'system_octwet.top'} + 'cyclohexane': 'system.top', 'wetoctanol': 'system_octwet.top', + 'toluene': 'system.top',} try: return templates[identifier] except KeyError: diff --git a/mdpow/run.py b/mdpow/run.py index f0b4d94c..130c891c 100644 --- a/mdpow/run.py +++ b/mdpow/run.py @@ -166,6 +166,7 @@ def equilibrium_simulation(cfg, solvent, **kwargs): 'octanol': equil.OctanolSimulation, 'wetoctanol': equil.WetOctanolSimulation, 'cyclohexane':equil.CyclohexaneSimulation, + 'toluene': equil.TolueneSimulation, } try: Simulation = Simulations[solvent] @@ -277,19 +278,21 @@ def fep_simulation(cfg, solvent, **kwargs): 'water': equil.WaterSimulation, 'octanol': equil.OctanolSimulation, 'wetoctanol': equil.WetOctanolSimulation, - 'cyclohexane':equil.CyclohexaneSimulation + 'cyclohexane': equil.CyclohexaneSimulation, + 'toluene': equil.TolueneSimulation, } Simulations = { 'water': fep.Ghyd, 'octanol': fep.Goct, 'wetoctanol': fep.Gwoct, - 'cyclohexane':fep.Gcyclo + 'cyclohexane':fep.Gcyclo, + 'toluene': fep.Gtol, } try: EquilSimulation = EquilSimulations[solvent] Simulation = Simulations[solvent] except KeyError: - raise ValueError("solvent must be 'water', 'octanol', 'wetoctanol' or 'cyclohexane'") + raise ValueError("solvent must be 'water', 'octanol', 'wetoctanol', 'cyclohexane' or 'toluene'") # generate a canonical path under dirname topdir = kwargs.get("dirname", None) if topdir is None: diff --git a/mdpow/tests/test_fep_analysis.py b/mdpow/tests/test_fep_analysis.py index dff2a72d..8619e54e 100644 --- a/mdpow/tests/test_fep_analysis.py +++ b/mdpow/tests/test_fep_analysis.py @@ -76,3 +76,7 @@ def test_pOW_error(Ghyd, Ghyd_other): def test_pCW_error(Ghyd, Ghyd_other): with pytest.raises(ValueError): mdpow.fep.pCW(Ghyd, Ghyd_other) + +def test_pTW_error(Ghyd, Ghyd_other): + with pytest.raises(ValueError): + mdpow.fep.pTW(Ghyd, Ghyd_other) diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py index db556f80..959b1061 100644 --- a/mdpow/tests/test_forcefields.py +++ b/mdpow/tests/test_forcefields.py @@ -7,7 +7,7 @@ # currently supported WATERMODELS = ('tip4p', 'tip3p', 'tip5p', 'spc', 'spce', 'm24', 'tip4pd') -SOLVENTMODELS = ('water', 'cyclohexane', 'octanol') +SOLVENTMODELS = ('water', 'cyclohexane', 'octanol', 'toluene') class TestIncludedForcefiels(object): @staticmethod @@ -40,9 +40,13 @@ class TestIncludedSolvents(object): '1cyclo.gro': os.path.join('mdpow', 'top', '1cyclo.gro'), '1cyclo.itp': os.path.join('mdpow', 'top', 'oplsaa.ff', '1cyclo.itp') }, + 'toluene': { + '1tol_oplsaa.gro': os.path.join('mdpow', 'top', '1tol_oplsaa.gro'), + '1tol.itp': os.path.join('mdpow', 'top', 'oplsaa.ff', '1tol.itp') + }, } - @pytest.mark.parametrize("solvent_name", ["tip4p", "octanol", "cyclohexane"]) + @pytest.mark.parametrize("solvent_name", ["tip4p", "octanol", "cyclohexane", "toluene"]) def test_solvent(self, solvent_name): solvent = self.solvents[solvent_name] for filename, path in solvent.items(): @@ -123,6 +127,12 @@ def test_get_solvent_wetoctanol(self, forcefield): assert (mdpow.forcefields.get_solvent_model(model, forcefield=forcefield) is mdpow.forcefields.GROMACS_SOLVENT_MODELS[forcefield][model]) + @pytest.mark.parametrize("forcefield", ['OPLS-AA', 'AMBER']) + def test_get_solvent_toluene(self, forcefield): + model = 'toluene' + assert (mdpow.forcefields.get_solvent_model(model, forcefield=forcefield) is + mdpow.forcefields.GROMACS_SOLVENT_MODELS[forcefield][model]) + @staticmethod def test_get_solvent_identifier_default_is_water(): assert (mdpow.forcefields.get_solvent_identifier('water') is diff --git a/mdpow/tests/test_solvation.py b/mdpow/tests/test_solvation.py index 9ffadccb..d1d0c9e4 100644 --- a/mdpow/tests/test_solvation.py +++ b/mdpow/tests/test_solvation.py @@ -14,6 +14,7 @@ "octanol" : equil.OctanolSimulation, "cyclohexane" : equil.CyclohexaneSimulation, "wetoctanol" : equil.WetOctanolSimulation, + "toluene": equil.TolueneSimulation, } test_file = {"OPLS-AA": 'benzene.itp', @@ -52,6 +53,10 @@ def test_solvation_octanol(setup, ff): def test_solvation_cyclohexane(setup): solvation(setup, "cyclohexane") +@pytest.mark.parametrize("ff", ['OPLS-AA', 'AMBER']) +def test_solvation_toluene(setup, ff): + solvation(setup, "toluene", ff) + @pytest.mark.xfail(gromacs.release.startswith('4') or gromacs.release.startswith('5') or gromacs.release.startswith('2016'), diff --git a/mdpow/top/1tol_amber.gro b/mdpow/top/1tol_amber.gro new file mode 100644 index 00000000..c0c413fb --- /dev/null +++ b/mdpow/top/1tol_amber.gro @@ -0,0 +1,7683 @@ +Toluene SOL Pure Solvent GAFF NPT 50 ns + 7680 + 1SOL C1 1 2.776 1.747 1.988 -0.0877 -0.5680 -0.3272 + 1SOL H8 2 2.680 1.801 1.981 0.5753 0.9593 1.6844 + 1SOL H9 3 2.785 1.659 1.923 0.5087 -2.1701 1.8032 + 1SOL H10 4 2.780 1.708 2.090 0.6189 0.9296 0.2303 + 1SOL C3 5 2.978 1.817 1.845 0.3109 0.2762 0.5972 + 1SOL H11 6 2.949 1.743 1.771 0.0829 -0.7699 1.7144 + 1SOL C4 7 3.096 1.894 1.833 -1.2196 0.7389 -0.3977 + 1SOL H12 8 3.163 1.894 1.747 -0.6635 0.0522 0.0209 + 1SOL C5 9 3.128 1.980 1.936 0.1276 0.0028 -0.1479 + 1SOL H13 10 3.215 2.044 1.923 -1.0862 2.5528 2.8942 + 1SOL C6 11 3.047 1.997 2.046 0.2543 -0.4111 0.3658 + 1SOL H14 12 3.084 2.067 2.120 0.3781 1.0946 -1.0762 + 1SOL C7 13 2.932 1.926 2.058 -0.0746 0.0900 -0.2229 + 1SOL H15 14 2.883 1.931 2.156 -0.2613 -0.7119 -0.2675 + 1SOL C2 15 2.897 1.833 1.959 0.4502 0.1410 -0.3712 + 2SOL C1 16 1.673 4.034 0.011 -0.5572 -0.9084 0.2481 + 2SOL H8 17 1.703 4.087 -0.080 2.1815 -0.6093 1.2477 + 2SOL H9 18 1.565 4.012 0.008 -0.6169 -0.5375 -1.5534 + 2SOL H10 19 1.681 4.103 0.096 -2.2660 0.3553 -0.5463 + 2SOL C3 20 1.872 3.912 0.110 0.6452 -0.7150 -0.1610 + 2SOL H11 21 1.892 4.002 0.169 -2.1108 -0.8341 1.1545 + 2SOL C4 22 1.942 3.800 0.137 0.1175 0.5708 0.2188 + 2SOL H12 23 2.019 3.800 0.213 -0.6169 -1.0293 1.0167 + 2SOL C5 24 1.900 3.676 0.076 -0.4419 0.2567 -0.5045 + 2SOL H13 25 1.953 3.587 0.107 -0.7538 -1.0305 -3.3614 + 2SOL C6 26 1.791 3.665 -0.011 -0.1229 -0.1649 -0.1637 + 2SOL H14 27 1.762 3.573 -0.060 0.8864 -0.3357 -0.4739 + 2SOL C7 28 1.730 3.786 -0.045 -0.4311 -1.1743 -0.2499 + 2SOL H15 29 1.645 3.779 -0.112 -1.0863 -0.1064 0.4420 + 2SOL C2 30 1.757 3.908 0.026 0.4088 -0.3608 0.2803 + 3SOL C1 31 2.919 0.590 2.811 0.3518 -0.0259 -0.1627 + 3SOL H8 32 2.886 0.549 2.907 0.3645 1.8983 0.7074 + 3SOL H9 33 2.858 0.679 2.794 -0.8502 -0.9314 -0.6398 + 3SOL H10 34 2.904 0.509 2.739 2.1099 -3.4418 3.0073 + 3SOL C3 35 3.154 0.640 2.707 -0.1469 0.5336 -0.3778 + 3SOL H11 36 3.113 0.599 2.615 -0.0065 0.6734 -0.5080 + 3SOL C4 37 3.286 0.680 2.720 -0.7249 0.3783 -0.1414 + 3SOL H12 38 3.345 0.701 2.631 -0.2090 1.7032 0.5012 + 3SOL C5 39 3.338 0.718 2.849 0.0276 -0.2328 -0.9092 + 3SOL H13 40 3.436 0.760 2.868 0.4224 -0.8467 -1.5189 + 3SOL C6 41 3.252 0.718 2.960 0.0456 -0.1597 -0.1897 + 3SOL H14 42 3.285 0.764 3.052 -1.0913 0.0637 0.1235 + 3SOL C7 43 3.115 0.677 2.943 0.0096 -0.3854 0.4027 + 3SOL H15 44 3.048 0.685 3.028 -0.7496 -0.3960 -0.1808 + 3SOL C2 45 3.067 0.634 2.822 0.1567 -0.3546 -0.2127 + 4SOL C1 46 4.189 3.577 2.837 -0.2324 -0.5956 -0.2832 + 4SOL H8 47 4.259 3.655 2.868 1.8070 -2.0350 -1.0355 + 4SOL H9 48 4.090 3.619 2.814 0.5735 0.7602 -1.3832 + 4SOL H10 49 4.171 3.508 2.921 0.7371 0.5687 0.9120 + 4SOL C3 50 4.310 3.545 2.623 -0.0481 0.2616 0.4557 + 4SOL H11 51 4.319 3.653 2.622 -1.6654 0.4416 -0.7463 + 4SOL C4 52 4.349 3.471 2.510 0.1651 -0.4903 -0.0011 + 4SOL H12 53 4.402 3.517 2.426 1.4604 -0.5063 0.7836 + 4SOL C5 54 4.309 3.339 2.500 -0.5213 -0.8751 -0.3222 + 4SOL H13 55 4.329 3.283 2.409 1.6173 0.0635 -0.4782 + 4SOL C6 56 4.236 3.274 2.606 0.0141 -0.4762 0.5601 + 4SOL H14 57 4.215 3.168 2.596 -1.0440 -0.1694 -0.7998 + 4SOL C7 58 4.208 3.353 2.719 0.6468 -0.0233 -0.0123 + 4SOL H15 59 4.149 3.306 2.797 -1.5413 -0.6624 -1.9131 + 4SOL C2 60 4.244 3.488 2.725 1.0294 -0.2862 -0.3893 + 5SOL C1 61 2.850 0.969 2.450 -0.2853 0.5228 0.2448 + 5SOL H8 62 2.780 0.944 2.530 -1.1980 -0.0500 -0.7085 + 5SOL H9 63 2.935 1.022 2.496 0.7928 -0.8051 -0.1261 + 5SOL H10 64 2.781 1.032 2.393 0.2641 -1.6128 -3.0440 + 5SOL C3 65 2.780 0.789 2.277 -0.6105 -0.1518 0.1939 + 5SOL H11 66 2.685 0.840 2.267 -0.7737 -0.4181 0.3764 + 5SOL C4 67 2.805 0.674 2.204 -0.3376 -0.3629 0.4798 + 5SOL H12 68 2.725 0.639 2.140 -0.7572 1.1530 0.1150 + 5SOL C5 69 2.937 0.621 2.206 -0.3512 -0.7910 -0.4037 + 5SOL H13 70 2.967 0.542 2.138 3.1113 0.9822 -1.1364 + 5SOL C6 71 3.034 0.669 2.293 -0.4945 0.1751 -0.2543 + 5SOL H14 72 3.133 0.625 2.294 -0.0156 1.1499 1.9865 + 5SOL C7 73 3.002 0.774 2.374 0.3111 0.4582 0.0417 + 5SOL H15 74 3.084 0.819 2.429 -0.4384 1.4481 0.3684 + 5SOL C2 75 2.880 0.843 2.367 0.8168 0.0918 0.7786 + 6SOL C1 76 1.259 3.428 2.371 -0.7816 0.1876 -0.3345 + 6SOL H8 77 1.190 3.391 2.294 -2.9918 -0.0711 1.6788 + 6SOL H9 78 1.209 3.507 2.428 -1.1808 0.3307 -0.8718 + 6SOL H10 79 1.346 3.474 2.323 0.3403 -0.4646 0.9938 + 6SOL C3 80 1.213 3.270 2.558 0.4676 0.5953 -0.4288 + 6SOL H11 81 1.110 3.302 2.549 0.4947 1.0342 0.6156 + 6SOL C4 82 1.253 3.164 2.643 0.8897 -0.1906 0.1384 + 6SOL H12 83 1.178 3.114 2.703 0.8068 0.0629 0.2472 + 6SOL C5 84 1.386 3.125 2.643 -0.0845 0.6758 -0.3884 + 6SOL H13 85 1.411 3.029 2.685 -3.6024 -0.2107 -0.0233 + 6SOL C6 86 1.486 3.194 2.569 -0.0806 0.2269 -0.6507 + 6SOL H14 87 1.589 3.162 2.570 -0.5522 -1.4346 -1.4381 + 6SOL C7 88 1.449 3.299 2.483 -0.1330 -0.3206 0.0245 + 6SOL H15 89 1.521 3.349 2.419 0.6270 -2.1123 -0.5556 + 6SOL C2 90 1.307 3.323 2.469 -0.6629 -0.4731 -0.2706 + 7SOL C1 91 3.718 1.411 4.438 0.0018 -0.3600 -0.0997 + 7SOL H8 92 3.827 1.415 4.425 -0.2050 -1.6145 -3.4837 + 7SOL H9 93 3.704 1.320 4.379 -0.7091 -0.9768 1.0008 + 7SOL H10 94 3.673 1.502 4.396 -1.7622 -0.2864 1.8393 + 7SOL C3 95 3.545 1.352 4.608 1.6295 0.3561 0.1498 + 7SOL H11 96 3.481 1.321 4.526 3.2020 -0.7139 -0.7350 + 7SOL C4 97 3.492 1.358 4.739 -0.0852 -0.9108 -0.1740 + 7SOL H12 98 3.390 1.336 4.768 -0.1178 -1.0118 -0.3628 + 7SOL C5 99 3.583 1.378 4.846 0.4215 0.4303 0.6884 + 7SOL H13 100 3.546 1.388 4.948 0.6318 -0.7859 0.8915 + 7SOL C6 101 3.715 1.403 4.816 0.5165 0.2500 0.0845 + 7SOL H14 102 3.787 1.422 4.895 -0.2756 1.8225 0.4881 + 7SOL C7 103 3.765 1.416 4.685 -0.4068 0.8547 -0.0018 + 7SOL H15 104 3.869 1.445 4.672 -0.7345 2.1163 0.0007 + 7SOL C2 105 3.679 1.390 4.577 -0.0495 -0.0568 -0.3240 + 8SOL C1 106 0.810 2.726 4.263 0.5116 -0.0973 0.2664 + 8SOL H8 107 0.756 2.649 4.320 1.5015 -0.8910 0.1481 + 8SOL H9 108 0.820 2.812 4.331 -1.4449 -0.4589 1.0900 + 8SOL H10 109 0.749 2.763 4.180 -0.2823 0.1761 0.9640 + 8SOL C3 110 1.059 2.679 4.292 -0.0409 -0.3897 0.2875 + 8SOL H11 111 1.056 2.739 4.382 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-0.3738 -0.4540 + 509SOL H8 7622 3.369 2.432 0.993 0.2006 -2.0425 -1.9403 + 509SOL H9 7623 3.231 2.546 1.008 0.2143 0.1632 -0.9400 + 509SOL H10 7624 3.215 2.407 0.908 2.1758 -1.7359 -2.0374 + 509SOL C3 7625 3.431 2.536 0.741 -0.3025 -0.1549 -0.3248 + 509SOL H11 7626 3.466 2.433 0.741 0.8233 0.2089 -1.0728 + 509SOL C4 7627 3.478 2.626 0.647 0.5826 0.0044 -0.5639 + 509SOL H12 7628 3.541 2.595 0.565 2.4845 0.0706 0.8315 + 509SOL C5 7629 3.431 2.762 0.646 0.1764 0.6051 0.5628 + 509SOL H13 7630 3.466 2.836 0.576 0.8916 -0.3723 -0.1320 + 509SOL C6 7631 3.333 2.800 0.737 0.1047 -0.1767 0.0002 + 509SOL H14 7632 3.295 2.901 0.750 -0.3213 -0.2205 -0.8356 + 509SOL C7 7633 3.288 2.706 0.830 -0.8902 0.0023 0.4612 + 509SOL H15 7634 3.213 2.735 0.903 -0.5332 0.8753 0.4947 + 509SOL C2 7635 3.335 2.578 0.839 0.0483 0.3599 0.6778 + 510SOL C1 7636 3.695 2.104 2.123 0.2491 0.0277 -0.0660 + 510SOL H8 7637 3.743 2.009 2.096 0.2589 0.5052 -1.8906 + 510SOL H9 7638 3.765 2.181 2.155 0.9319 -1.2931 1.8473 + 510SOL H10 7639 3.629 2.080 2.206 -0.5223 0.3827 -0.5670 + 510SOL C3 7640 3.577 2.066 1.903 -0.2216 -0.1916 0.6525 + 510SOL H11 7641 3.580 1.958 1.906 0.9796 -0.3431 -2.1003 + 510SOL C4 7642 3.505 2.115 1.785 0.4601 -0.8268 0.3211 + 510SOL H12 7643 3.449 2.053 1.716 1.0257 -1.0842 0.0865 + 510SOL C5 7644 3.493 2.257 1.768 0.0574 0.3050 0.4794 + 510SOL H13 7645 3.440 2.296 1.682 0.7866 -1.1045 -0.6699 + 510SOL C6 7646 3.544 2.341 1.866 -0.0594 -0.7932 0.0796 + 510SOL H14 7647 3.526 2.446 1.851 0.4800 -0.3030 2.4017 + 510SOL C7 7648 3.610 2.289 1.979 1.0687 -0.4825 0.4610 + 510SOL H15 7649 3.649 2.363 2.048 0.4703 1.8771 -1.5886 + 510SOL C2 7650 3.624 2.151 1.999 0.3626 -0.0681 -0.4194 + 511SOL C1 7651 2.067 2.172 0.337 -0.1608 -0.2843 0.5809 + 511SOL H8 7652 1.994 2.177 0.256 1.1642 1.2282 -0.6057 + 511SOL H9 7653 2.022 2.222 0.422 0.8010 -0.5553 1.2671 + 511SOL H10 7654 2.153 2.234 0.310 -0.6665 0.2728 0.2458 + 511SOL C3 7655 2.022 1.929 0.391 -0.2487 0.7881 0.4667 + 511SOL H11 7656 1.920 1.927 0.356 0.2074 0.5539 -0.9313 + 511SOL C4 7657 2.069 1.802 0.432 1.2586 0.1717 -0.3566 + 511SOL H12 7658 2.001 1.718 0.433 2.1637 -0.6080 -1.8618 + 511SOL C5 7659 2.201 1.777 0.473 -0.4101 -0.1367 0.0044 + 511SOL H13 7660 2.233 1.683 0.514 -1.2556 -2.1863 -3.6756 + 511SOL C6 7661 2.291 1.887 0.466 -0.2103 -0.0227 0.1763 + 511SOL H14 7662 2.389 1.872 0.507 0.3420 -0.3986 -1.2083 + 511SOL C7 7663 2.253 2.012 0.408 0.0532 -0.0922 -0.2285 + 511SOL H15 7664 2.319 2.097 0.409 -2.3224 1.9744 -2.1809 + 511SOL C2 7665 2.115 2.039 0.377 0.4275 0.3373 -0.7311 + 512SOL C1 7666 0.298 2.724 1.390 0.2046 1.2635 0.0652 + 512SOL H8 7667 0.363 2.810 1.401 2.9835 -0.7912 0.9577 + 512SOL H9 7668 0.266 2.688 1.488 -0.8753 -0.4849 -0.8663 + 512SOL H10 7669 0.360 2.649 1.339 3.0161 2.6183 1.2808 + 512SOL C3 7670 0.179 2.827 1.186 -0.1739 0.4737 -0.1419 + 512SOL H11 7671 0.277 2.859 1.153 -0.3860 -0.1616 -1.4161 + 512SOL C4 7672 0.066 2.864 1.114 -0.5183 -0.1852 0.1610 + 512SOL H12 7673 0.063 2.935 1.032 -1.5132 0.7412 0.9667 + 512SOL C5 7674 -0.058 2.823 1.167 -0.2566 0.0015 -0.4342 + 512SOL H13 7675 -0.143 2.861 1.112 -1.0323 0.0906 0.7890 + 512SOL C6 7676 -0.066 2.741 1.278 0.3277 -0.1105 -0.0695 + 512SOL H14 7677 -0.162 2.712 1.319 0.9695 -1.8805 0.2819 + 512SOL C7 7678 0.051 2.708 1.348 0.1441 0.0345 -0.0037 + 512SOL H15 7679 0.049 2.655 1.443 1.6372 -1.5870 -0.8564 + 512SOL C2 7680 0.176 2.747 1.304 -0.2385 0.6568 0.5053 + 4.49984 4.49984 4.49984 diff --git a/mdpow/top/amber99sb.ff/1tol.itp b/mdpow/top/amber99sb.ff/1tol.itp new file mode 100644 index 00000000..098f9f02 --- /dev/null +++ b/mdpow/top/amber99sb.ff/1tol.itp @@ -0,0 +1,148 @@ +;[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb +; c3 c3 0.00000 0.00000 A 3.39771e-01 4.51035e-01 ; 1.91 0.1078 +; hc hc 0.00000 0.00000 A 2.60018e-01 8.70272e-02 ; 1.46 0.0208 +; ca ca 0.00000 0.00000 A 3.31521e-01 4.13379e-01 ; 1.86 0.0988 +; ha ha 0.00000 0.00000 A 2.62548e-01 6.73624e-02 ; 1.47 0.0161 + +[ moleculetype ] +;name nrexcl + SOL 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 CT2 1 SOL C1 1 -0.053800 12.01000 ; qtot -0.054 + 2 HC2 1 SOL H8 2 0.044033 1.00800 ; qtot -0.010 + 3 HC2 1 SOL H9 3 0.044033 1.00800 ; qtot 0.034 + 4 HC2 1 SOL H10 4 0.044033 1.00800 ; qtot 0.078 + 5 CA2 1 SOL C3 5 -0.131000 12.01000 ; qtot -0.053 + 6 HA2 1 SOL H11 6 0.130000 1.00800 ; qtot 0.077 + 7 CA2 1 SOL C4 7 -0.127000 12.01000 ; qtot -0.050 + 8 HA2 1 SOL H12 8 0.130000 1.00800 ; qtot 0.080 + 9 CA2 1 SOL C5 9 -0.134999 12.01000 ; qtot -0.055 + 10 HA2 1 SOL H13 10 0.130000 1.00800 ; qtot 0.075 + 11 CA2 1 SOL C6 11 -0.127000 12.01000 ; qtot -0.052 + 12 HA2 1 SOL H14 12 0.130000 1.00800 ; qtot 0.078 + 13 CA2 1 SOL C7 13 -0.131000 12.01000 ; qtot -0.053 + 14 HA2 1 SOL H15 14 0.130000 1.00800 ; qtot 0.077 + 15 CA2 1 SOL C2 15 -0.077300 12.01000 ; qtot -0.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 1.0970e-01 3.1455e+05 ; C1 - H8 + 1 3 1 1.0970e-01 3.1455e+05 ; C1 - H9 + 1 4 1 1.0970e-01 3.1455e+05 ; C1 - H10 + 1 15 1 1.5160e-01 2.0945e+05 ; C1 - C2 + 5 6 1 1.0860e-01 3.3112e+05 ; C3 - H11 + 5 7 1 1.3980e-01 3.1681e+05 ; C3 - C4 + 5 15 1 1.3980e-01 3.1681e+05 ; C3 - C2 + 7 8 1 1.0860e-01 3.3112e+05 ; C4 - H12 + 7 9 1 1.3980e-01 3.1681e+05 ; C4 - C5 + 9 10 1 1.0860e-01 3.3112e+05 ; C5 - H13 + 9 11 1 1.3980e-01 3.1681e+05 ; C5 - C6 + 11 12 1 1.0860e-01 3.3112e+05 ; C6 - H14 + 11 13 1 1.3980e-01 3.1681e+05 ; C6 - C7 + 13 14 1 1.0860e-01 3.3112e+05 ; C7 - H15 + 13 15 1 1.3980e-01 3.1681e+05 ; C7 - C2 + +[ pairs ] +; ai aj funct + 1 6 1 ; C1 - H11 + 1 7 1 ; C1 - C4 + 1 11 1 ; C1 - C6 + 1 14 1 ; C1 - H15 + 2 5 1 ; H8 - C3 + 2 13 1 ; H8 - C7 + 3 5 1 ; H9 - C3 + 3 13 1 ; H9 - C7 + 4 5 1 ; H10 - C3 + 4 13 1 ; H10 - C7 + 5 10 1 ; C3 - H13 + 5 11 1 ; C3 - C6 + 5 14 1 ; C3 - H15 + 6 8 1 ; H11 - H12 + 6 9 1 ; H11 - C5 + 6 13 1 ; H11 - C7 + 7 12 1 ; C4 - H14 + 7 13 1 ; C4 - C7 + 8 10 1 ; H12 - H13 + 8 11 1 ; H12 - C6 + 8 15 1 ; H12 - C2 + 9 14 1 ; C5 - H15 + 9 15 1 ; C5 - C2 + 10 12 1 ; H13 - H14 + 10 13 1 ; H13 - C7 + 12 14 1 ; H14 - H15 + 12 15 1 ; H14 - C2 + +[ angles ] +; ai aj ak funct theta cth + 1 15 5 1 1.2077e+02 5.4894e+02 ; C1 - C2 - C3 + 1 15 13 1 1.2077e+02 5.4894e+02 ; C1 - C2 - C7 + 2 1 3 1 1.0758e+02 3.2635e+02 ; H8 - C1 - H9 + 2 1 4 1 1.0758e+02 3.2635e+02 ; H8 - C1 - H10 + 2 1 15 1 1.1047e+02 3.9581e+02 ; H8 - C1 - C2 + 3 1 4 1 1.0758e+02 3.2635e+02 ; H9 - C1 - H10 + 3 1 15 1 1.1047e+02 3.9581e+02 ; H9 - C1 - C2 + 4 1 15 1 1.1047e+02 3.9581e+02 ; H10 - C1 - C2 + 5 7 8 1 1.1988e+02 4.0752e+02 ; C3 - C4 - H12 + 5 7 9 1 1.2002e+02 5.7572e+02 ; C3 - C4 - C5 + 5 15 13 1 1.2002e+02 5.7572e+02 ; C3 - C2 - C7 + 6 5 7 1 1.1988e+02 4.0752e+02 ; H11 - C3 - C4 + 6 5 15 1 1.1988e+02 4.0752e+02 ; H11 - C3 - C2 + 7 5 15 1 1.2002e+02 5.7572e+02 ; C4 - C3 - C2 + 7 9 10 1 1.1988e+02 4.0752e+02 ; C4 - C5 - H13 + 7 9 11 1 1.2002e+02 5.7572e+02 ; C4 - C5 - C6 + 8 7 9 1 1.1988e+02 4.0752e+02 ; H12 - C4 - C5 + 9 11 12 1 1.1988e+02 4.0752e+02 ; C5 - C6 - H14 + 9 11 13 1 1.2002e+02 5.7572e+02 ; C5 - C6 - C7 + 10 9 11 1 1.1988e+02 4.0752e+02 ; H13 - C5 - C6 + 11 13 14 1 1.1988e+02 4.0752e+02 ; C6 - C7 - H15 + 11 13 15 1 1.2002e+02 5.7572e+02 ; C6 - C7 - C2 + 12 11 13 1 1.1988e+02 4.0752e+02 ; H14 - C6 - C7 + 14 13 15 1 1.1988e+02 4.0752e+02 ; H15 - C7 - C2 + +[ dihedrals ] ; propers +; for gromacs 4.5 or higher, using funct 9 +; i j k l func phase kd pn + 1 15 5 6 9 180.00 15.16700 2 ; C1- C2- C3- H11 + 1 15 5 7 9 180.00 15.16700 2 ; C1- C2- C3- C4 + 1 15 13 11 9 180.00 15.16700 2 ; C1- C2- C7- C6 + 1 15 13 14 9 180.00 15.16700 2 ; C1- C2- C7- H15 + 2 1 15 5 9 180.00 0.00000 2 ; H8- C1- C2- C3 + 2 1 15 13 9 180.00 0.00000 2 ; H8- C1- C2- C7 + 3 1 15 5 9 180.00 0.00000 2 ; H9- C1- C2- C3 + 3 1 15 13 9 180.00 0.00000 2 ; H9- C1- C2- C7 + 4 1 15 5 9 180.00 0.00000 2 ; H10- C1- C2- C3 + 4 1 15 13 9 180.00 0.00000 2 ; H10- C1- C2- C7 + 5 7 9 10 9 180.00 15.16700 2 ; C3- C4- C5- H13 + 5 7 9 11 9 180.00 15.16700 2 ; C3- C4- C5- C6 + 5 15 13 11 9 180.00 15.16700 2 ; C3- C2- C7- C6 + 5 15 13 14 9 180.00 15.16700 2 ; C3- C2- C7- H15 + 6 5 7 8 9 180.00 15.16700 2 ; H11- C3- C4- H12 + 6 5 7 9 9 180.00 15.16700 2 ; H11- C3- C4- C5 + 6 5 15 13 9 180.00 15.16700 2 ; H11- C3- C2- C7 + 7 5 15 13 9 180.00 15.16700 2 ; C4- C3- C2- C7 + 7 9 11 12 9 180.00 15.16700 2 ; C4- C5- C6- H14 + 7 9 11 13 9 180.00 15.16700 2 ; C4- C5- C6- C7 + 8 7 5 15 9 180.00 15.16700 2 ; H12- C4- C3- C2 + 8 7 9 10 9 180.00 15.16700 2 ; H12- C4- C5- H13 + 8 7 9 11 9 180.00 15.16700 2 ; H12- C4- C5- C6 + 9 7 5 15 9 180.00 15.16700 2 ; C5- C4- C3- C2 + 9 11 13 14 9 180.00 15.16700 2 ; C5- C6- C7- H15 + 9 11 13 15 9 180.00 15.16700 2 ; C5- C6- C7- C2 + 10 9 11 12 9 180.00 15.16700 2 ; H13- C5- C6- H14 + 10 9 11 13 9 180.00 15.16700 2 ; H13- C5- C6- C7 + 12 11 13 14 9 180.00 15.16700 2 ; H14- C6- C7- H15 + 12 11 13 15 9 180.00 15.16700 2 ; H14- C6- C7- C2 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 1 15 13 5 4 180.00 4.60240 2 ; C1- C2- C7- C3 + 5 9 7 8 4 180.00 4.60240 2 ; C3- C5- C4- H12 + 7 11 9 10 4 180.00 4.60240 2 ; C4- C6- C5- H13 + 7 15 5 6 4 180.00 4.60240 2 ; C4- C2- C3- H11 + 9 13 11 12 4 180.00 4.60240 2 ; C5- C7- C6- H14 + 11 15 13 14 4 180.00 4.60240 2 ; C6- C2- C7- H15 + diff --git a/mdpow/top/amber99sb.ff/forcefield.itp b/mdpow/top/amber99sb.ff/forcefield.itp index 8624d69d..dff7f80a 100644 --- a/mdpow/top/amber99sb.ff/forcefield.itp +++ b/mdpow/top/amber99sb.ff/forcefield.itp @@ -17,6 +17,7 @@ 1 2 yes 0.5 0.8333 #include "ffnonbonded.itp" +#include "gaff2_nonbonded.itp" #include "ffbonded.itp" #include "gbsa.itp" diff --git a/mdpow/top/amber99sb.ff/gaff2_nonbonded.itp b/mdpow/top/amber99sb.ff/gaff2_nonbonded.itp new file mode 100644 index 00000000..30eec4f0 --- /dev/null +++ b/mdpow/top/amber99sb.ff/gaff2_nonbonded.itp @@ -0,0 +1,8 @@ +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +; CT2, HC2, CA2 and HA2 are the GAFF2 equivalents of CT, HC, CA and HA from GAFF, respectively. + CT2 0 0.0000 0.0000 A 3.39771e-01 4.51035e-01 ; 1.91 0.1078 + HC2 0 0.0000 0.0000 A 2.60018e-01 8.70272e-02 ; 1.46 0.0208 + CA2 0 0.0000 0.0000 A 3.31521e-01 4.13379e-01 ; 1.86 0.0988 + HA2 0 0.0000 0.0000 A 2.62548e-01 6.73624e-02 ; 1.47 0.0161 + \ No newline at end of file diff --git a/mdpow/top/oplsaa.ff/1tol.itp b/mdpow/top/oplsaa.ff/1tol.itp new file mode 100644 index 00000000..770c2cb6 --- /dev/null +++ b/mdpow/top/oplsaa.ff/1tol.itp @@ -0,0 +1,155 @@ +; input pdb SMILES : CC1=CC=CC=C1 + +[ moleculetype ] +; Name nrexcl +SOL 3 + +[ atoms ] +; atomnr atomtype resnr resname atomname chargegrp charge mass + 1 opls_148 1 SOL C1 1 -0.065 12.01100 ; CT # Charge adjusted with contributions from: ` C: CH3, toluene' AND ` Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl', changes on the exocyclic atom. + 2 opls_140 1 SOL H8 1 0.060 1.00800 ; HC # alkane H. + 3 opls_140 1 SOL H9 1 0.060 1.00800 ; HC # alkane H. + 4 opls_140 1 SOL H10 1 0.060 1.00800 ; HC # alkane H. + 5 opls_145 1 SOL C3 7 -0.115 12.01100 ; CA # Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl + 6 opls_146 1 SOL H11 7 0.115 1.00800 ; HA # Benzene H - 12 site. + 7 opls_145 1 SOL C4 9 -0.115 12.01100 ; CA # Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl + 8 opls_146 1 SOL H12 9 0.115 1.00800 ; HA # Benzene H - 12 site. + 9 opls_145 1 SOL C5 11 -0.115 12.01100 ; CA # Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl + 10 opls_146 1 SOL H13 11 0.115 1.00800 ; HA # Benzene H - 12 site. + 11 opls_145 1 SOL C6 13 -0.115 12.01100 ; CA # Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl + 12 opls_146 1 SOL H14 13 0.115 1.00800 ; HA # Benzene H - 12 site. + 13 opls_145 1 SOL C7 15 -0.115 12.01100 ; CA # Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl + 14 opls_146 1 SOL H15 15 0.115 1.00800 ; HA # Benzene H - 12 site. + 15 opls_145 1 SOL C2 17 -0.115 12.01100 ; CA # Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl +; Total charge : 0.000 ### Number of unassigned atoms : 0/15 + +[ bonds ] +; ai aj funct r k + 1 15 1 ; CT-CA # (CA-CT) PHE,TYR + 1 2 1 ; CT-HC # CHARMM 22 parameter file + 1 3 1 ; CT-HC # CHARMM 22 parameter file + 1 4 1 ; CT-HC # CHARMM 22 parameter file + 15 13 1 ; CA-CA # TRP,TYR,PHE + 15 5 1 ; CA-CA # TRP,TYR,PHE + 5 7 1 ; CA-CA # TRP,TYR,PHE + 5 6 1 ; CA-HA # PHE, etc. + 7 9 1 ; CA-CA # TRP,TYR,PHE + 7 8 1 ; CA-HA # PHE, etc. + 9 11 1 ; CA-CA # TRP,TYR,PHE + 9 10 1 ; CA-HA # PHE, etc. + 11 13 1 ; CA-CA # TRP,TYR,PHE + 11 12 1 ; CA-HA # PHE, etc. + 13 14 1 ; CA-HA # PHE, etc. + +[ angles ] +; ai aj ak funct theta cth + 15 1 2 1 ; CA-CT-HC # + 15 1 3 1 ; CA-CT-HC # + 15 1 4 1 ; CA-CT-HC # + 2 1 3 1 ; HC-CT-HC # CHARMM 22 parameter file + 2 1 4 1 ; HC-CT-HC # CHARMM 22 parameter file + 3 1 4 1 ; HC-CT-HC # CHARMM 22 parameter file + 1 15 13 1 ; CT-CA-CA # (CA-CA-CT) PHE(OL) + 1 15 5 1 ; CT-CA-CA # (CA-CA-CT) PHE(OL) + 5 15 13 1 ; CA-CA-CA # PHE(OL) + 15 5 7 1 ; CA-CA-CA # PHE(OL) + 15 5 6 1 ; CA-CA-HA # + 7 5 6 1 ; CA-CA-HA # + 5 7 9 1 ; CA-CA-CA # PHE(OL) + 5 7 8 1 ; CA-CA-HA # + 9 7 8 1 ; CA-CA-HA # + 7 9 11 1 ; CA-CA-CA # PHE(OL) + 7 9 10 1 ; CA-CA-HA # + 11 9 10 1 ; CA-CA-HA # + 9 11 13 1 ; CA-CA-CA # PHE(OL) + 9 11 12 1 ; CA-CA-HA # + 13 11 12 1 ; CA-CA-HA # + 15 13 11 1 ; CA-CA-CA # PHE(OL) + 15 13 14 1 ; CA-CA-HA # + 11 13 14 1 ; CA-CA-HA # + +[ dihedrals ] +; ai aj ak al funct C0 ... C5 + 2 1 15 13 3 ; HC-CT-CA-CA # (CA-CA-CT-HC) ethyl benzene + 2 1 15 5 3 ; HC-CT-CA-CA # (CA-CA-CT-HC) ethyl benzene + 3 1 15 13 3 ; HC-CT-CA-CA # (CA-CA-CT-HC) ethyl benzene + 3 1 15 5 3 ; HC-CT-CA-CA # (CA-CA-CT-HC) ethyl benzene + 4 1 15 13 3 ; HC-CT-CA-CA # (CA-CA-CT-HC) ethyl benzene + 4 1 15 5 3 ; HC-CT-CA-CA # (CA-CA-CT-HC) ethyl benzene + 1 15 13 11 3 ; CT-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 1 15 13 14 3 ; CT-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 5 15 13 11 3 ; CA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 5 15 13 14 3 ; CA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 1 15 5 7 3 ; CT-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 1 15 5 6 3 ; CT-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 13 15 5 7 3 ; CA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 13 15 5 6 3 ; CA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 15 5 7 9 3 ; CA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 15 5 7 8 3 ; CA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 6 5 7 9 3 ; HA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 6 5 7 8 3 ; HA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 5 7 9 11 3 ; CA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 5 7 9 10 3 ; CA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 8 7 9 11 3 ; HA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 8 7 9 10 3 ; HA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 7 9 11 13 3 ; CA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 7 9 11 12 3 ; CA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 10 9 11 13 3 ; HA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 10 9 11 12 3 ; HA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 9 11 13 15 3 ; CA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 9 11 13 14 3 ; CA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + 12 11 13 15 3 ; HA-CA-CA-CA # (X-CA-CA-X generic proper dihedral) aromatic ring + 12 11 13 14 3 ; HA-CA-CA-HA # (X-CA-CA-X generic proper dihedral) aromatic ring + +[ dihedrals ] +; impropers +; ai aj ak al funct improper + 13 5 15 1 1 improper_Z_CA_X_Y ; CA-CA-CA-CT + 7 6 5 15 1 improper_Z_CA_X_Y ; CA-HA-CA-CA + 9 8 7 5 1 improper_Z_CA_X_Y ; CA-HA-CA-CA + 11 10 9 7 1 improper_Z_CA_X_Y ; CA-HA-CA-CA + 13 12 11 9 1 improper_Z_CA_X_Y ; CA-HA-CA-CA + 11 14 13 15 1 improper_Z_CA_X_Y ; CA-HA-CA-CA + +[ pairs ] +; ai aj funct + 1 11 1 + 1 14 1 + 1 7 1 + 1 6 1 + 15 9 1 + 15 12 1 + 15 8 1 + 5 2 1 + 5 3 1 + 5 4 1 + 5 11 1 + 5 14 1 + 5 10 1 + 7 13 1 + 7 12 1 + 9 6 1 + 9 14 1 + 11 8 1 + 13 2 1 + 13 3 1 + 13 4 1 + 13 6 1 + 13 10 1 + 6 8 1 + 8 10 1 + 10 12 1 + 12 14 1 + +#ifdef POSRES +[ position_restraints ] +; atom type fx fy fz + 1 1 1000 1000 1000 + 15 1 1000 1000 1000 + 5 1 1000 1000 1000 + 7 1 1000 1000 1000 + 9 1 1000 1000 1000 + 11 1 1000 1000 1000 + 13 1 1000 1000 1000 +#endif + diff --git a/scripts/mdpow-equilibrium b/scripts/mdpow-equilibrium index f8523e97..9f8d47db 100755 --- a/scripts/mdpow-equilibrium +++ b/scripts/mdpow-equilibrium @@ -36,7 +36,7 @@ if __name__ == "__main__": parser = OptionParser(usage=__doc__) parser.add_option('--solvent', '-S', dest='solvent', metavar="NAME", - help="solvent NAME for compound, 'water' or 'octanol' [%default]") + help="solvent NAME for compound, 'water', 'octanol', 'cyclohexane' or 'toluene' [%default]") parser.add_option('--dirname', '-d', dest='dirname', metavar="DIRECTORY", help="generate files and directories in DIRECTORY, which is created " diff --git a/scripts/mdpow-fep b/scripts/mdpow-fep index 4f06a8e3..1fbc203e 100755 --- a/scripts/mdpow-fep +++ b/scripts/mdpow-fep @@ -36,7 +36,7 @@ if __name__ == "__main__": parser = OptionParser(usage=__doc__) parser.add_option('--solvent', '-S', dest='solvent', metavar="NAME", - help="solvent NAME for compound, 'water' or 'octanol' [%default]") + help="solvent NAME for compound, 'water', 'octanol', 'cyclohexane' or 'toluene' [%default]") parser.add_option('--dirname', '-d', dest='dirname', metavar="DIRECTORY", help="generate files and directories in DIRECTORY, which is created " diff --git a/scripts/mdpow-ptw b/scripts/mdpow-ptw new file mode 100755 index 00000000..a851750b --- /dev/null +++ b/scripts/mdpow-ptw @@ -0,0 +1,269 @@ +#!/usr/bin/env python +"""%(prog)s [options] DIRECTORY [DIRECTORY ...] + +Run the free energy analysis for water and toluene in /FEP +and return the toluene-water partition coefficient log P_cw. + +DIRECTORY should contain all the files resulting from running +``mdpow.fep.Ghyd.setup()`` and ``mdpow.fep.Gtol.setup()`` and the results of +the MD FEP simulations. It relies on the canonical naming scheme (basically: +just use the defaults as in the tutorial). + +The dV/dlambda plots can be produced automatically (--plot=auto). If multiple +DIRECTORY arguments are provided then one has to choose the auto option (or +None). + +Results are *appended* to a data file with **Output file format**:: + + molecule DeltaG0(kJ/mol) ErrorDeltaG0 "logPtw" log P_TW Error logPtw directory + +molecule + molecule name as used in the itp +DeltaG0, ErrorDeltaG0 + transfer free energy water --> toluene, in kJ/mol; error from correlation time + and error propagation through Simpson's rule (see :meth:`mdpow.fep.Gsolv`) +log P_TW + base-10 logarithm of the toluene-water partition coefficient; >0: partitions into + toluene, <0: partitions preferrably into water +wat_ok, tol_ok + "OK": input data was clean; "BAD": some input data xvg files contained + unparseable lines that were skipped; this can mean that the data became + corrupted and caution should be used. +directory + folder in which the simulations were stored +""" +from __future__ import absolute_import, print_function, division + +import os +import mdpow.fep +import mdpow.filelock + +import logging +logger = logging.getLogger('mdpow') + +def load_gsolv(directory, **kwargs): + FEPdir = os.path.join(directory, "FEP") + + files = {'water': os.path.join(FEPdir, 'water', 'Ghyd.fep'), + 'toluene': os.path.join(FEPdir, 'toluene', 'Gtol.fep'), + } + files_not_found = dict(((solvent,fn) for solvent,fn in files.items() + if not os.path.exists(fn))) + if len(files_not_found) > 0: + raise OSError("Missing input files: %r" % files_not_found) + + permissive = kwargs.pop('permissive', False) + logger.info("Reading water data %(water)r", files) + gwat = mdpow.fep.Ghyd(filename=files['water'], basedir=directory, permissive=permissive) + logger.info("Reading toluene data %(toluene)r", files) + gtol = mdpow.fep.Gtol(filename=files['toluene'], basedir=directory, permissive=permissive) + + return gwat, gtol + + +def run_ptw(directory, **kwargs): + """Do the P_TW analysis + + :Arguments: + *directory* + directory under which the project is stored + *plotfile* + name of a file to plot dV/dlambda graphs to + *outfile* + name of a file to append results to + *energyfile* + append individual energy terms to this file + *force* + force rereading data files [False] + + **Output file format (energies and log P_tw with errors) :** + + molecule DeltaG0(kJ/mol) log P_TW directory + + Removed from output (>0.2.1): + * wat_ok and tol_ok are "OK" if no lines were skipped in the input data files due to + file corruption, and "BAD" otherwise. + + """ + import gc + + fmt_result = "%-8s %+8.2f %8.2f logPtw %+8.2f %8.2f %s\n" + fmt_energy = "%s %+8.2f %8.2f logPtw %+8.2f %8.2f %s\n" + _datastatus = {True: 'BAD', # suspect file corruption + False: 'OK'} + + def datstat(g): + return _datastatus[g.contains_corrupted_xvgs()] + + estimator=kwargs.pop('estimator', 'alchemlyb') + gwat, gtol = load_gsolv(directory, permissive=kwargs.pop('permissive',False),) + transferFE, logPtw = mdpow.fep.pTW(gtol, gwat, stride=kwargs.pop('stride', None), + start=kwargs.pop('start', 0), stop=kwargs.pop('stop', None), + force=kwargs.pop('force', False), SI=kwargs.pop('SI', False), + estimator=estimator, + method=kwargs.pop('method', 'MBAR')) + + if datstat(gwat) == 'BAD' or datstat(gtol) == 'BAD': + logger.warning("Possible file corruption: water:%s, toluene:%s", + datstat(gwat), datstat(gtol)) + + if kwargs.get('outfile', None): + with mdpow.filelock.FileLock(kwargs['outfile'], timeout=2): + with open(kwargs['outfile'], mode='a') as out: + out.write(fmt_result % \ + (gwat.molecule, transferFE.value, transferFE.error, + logPtw.value, logPtw.error, directory)) + # removed (>0.2.1): + # datstat(gwat), datstat(gtol) --> wat_ok tol_ok + logger.info("Wrote results to %(outfile)r", kwargs) + + if kwargs.get('energyfile', None): + with mdpow.filelock.FileLock(kwargs['energyfile'], timeout=2): + with open(kwargs['energyfile'], mode='a') as out: + for g in gwat, gtol: + out.write(fmt_energy % \ + (g.summary(), transferFE.value, transferFE.error, + logPtw.value, logPtw.error, directory)) + logger.info("Wrote solvation energy terms to %(energyfile)r", kwargs) + + plotfile = kwargs.get('plotfile', None) + if estimator == 'alchemlyb': + plotfile = False + if plotfile: + if plotfile == 'auto': + plotfile = auto_plotfile(directory, gwat) + import matplotlib + from matplotlib.pyplot import clf, title, savefig + clf() + gwat.plot(color='k', ls='--') + gtol.plot(color='r', ls='-') + activate_subplot(1) + title(r"[%s] $\Delta A^0 = %.2f\pm%.2f$ kJ/mol" % \ + (gtol.molecule, transferFE.value, transferFE.error)) + activate_subplot(2) + title(r"$\log P_{CW} = %.2f\pm%.2f$" % logPtw.astuple()) + savefig(plotfile) + logger.info("Wrote graph to %(plotfile)r", vars()) + + del gwat + del gtol + gc.collect() # try to free as much memory as possible + + +def auto_plotfile(directory, gsolv): + return os.path.join(directory, + "dVdl_{0}_ptw.pdf".format(gsolv.molecule)) + + +def activate_subplot(numPlot): + """Make subplot *numPlot* active on the canvas. + + Use this if a simple ``subplot(numRows, numCols, numPlot)`` + overwrites the subplot instead of activating it. + """ + # see http://www.mail-archive.com/matplotlib-users@lists.sourceforge.net/msg07156.html + from pylab import gcf, axes + numPlot -= 1 # index is 0-based, plots are 1-based + return axes(gcf().get_axes()[numPlot]) + + +def parse_filename_option(fn): + if fn.lower() == "none": + fn = None + elif fn.lower() == "auto": + fn = "auto" + return fn + +def realpath_or_none(fn): + if not fn is None: + fn = os.path.realpath(fn) + return fn + +if __name__ == "__main__": + import sys + import os.path + import argparse + + parser = argparse.ArgumentParser(usage=__doc__, prog='mdpow-ptw', + formatter_class=argparse.ArgumentDefaultsHelpFormatter) + parser.add_argument("directory", nargs='+', + help="directory or directories which contain all the files " + "resulting from running mdpow.fep.Ghyd.setup() and mdpow.fep.Gtol.setup()" + "and the results of the MD FEP simulations.",) + parser.add_argument('--plotfile', dest="plotfile", default='none', + help="plot dV/dlambda to FILE; use png or pdf suffix to " + "determine the file type. 'auto' generates a pdf file " + "DIRECTORY/dVdl__ptw.pdf and 'none' disables it " + "The plot function is only available for mdpow estimator," + "and is disabled when using alchemlyb estimators.", + metavar="FILE") + parser.add_argument('-o', '--outfile', dest="outfile", default="ptw.txt", + help="append one-line results summary to FILE ", + metavar="FILE") + parser.add_argument('-e', '--energies', dest="energyfile", default="energies.txt", + help="append solvation free energies to FILE ", + metavar="FILE") + parser.add_argument('--estimator', dest="estimator", default='alchemlyb', + choices=['mdpow', 'alchemlyb'], + help="choose the estimator to be used, alchemlyb or mdpow estimators") + parser.add_argument('--method', dest="method", default='MBAR', + choices=['TI', 'MBAR', 'BAR'], + help="choose the method to calculate free energy ",) + parser.add_argument('--force', dest='force', default=False, + action="store_true", + help="force rereading all data ") + SIs = parser.add_mutually_exclusive_group() + SIs.add_argument('--SI', dest='SI', + action="store_true", default=True, + help="enable statistical inefficiency (SI) analysis. " + "Statistical inefficiency analysis is performed by default when using" + "alchemlyb estimators and is always disabled when using mdpow estimator.") + SIs.add_argument('--no-SI', dest='noSI', + action="store_true", default=False, + help="disable statistical inefficiency analysis. " + "Statistical inefficiency analysis is performed by default when using" + "alchemlyb estimators and is disabled when using mdpow estimator. ") + parser.add_argument('-s', '--stride', dest="stride", type=int, default=1, + help="use every N-th datapoint from the original dV/dlambda data. ", + metavar="N") + parser.add_argument('--start', dest="start", type=int, default=0, + help="start point for the data used from the original dV/dlambda data. ") + parser.add_argument('--stop', dest="stop", type=int, default=None, + help="stop point for the data used from the original dV/dlambda data. ",) + parser.add_argument('--ignore-corrupted', dest="permissive", + action="store_true", default=False, + help="skip lines in the md.xvg files that cannot be parsed. " + "WARNING: Other lines in the file might have been corrupted in " + "such a way that they appear correct but are in fact wrong. " + "WRONG RESULTS CAN OCCUR! USE AT YOUR OWN RISK ") + opts = parser.parse_args() + + if len(opts.directory) > 1 and not opts.plotfile.lower() in ('none', 'auto'): + logger.fatal("Can only use --plotfile=None or --plotfile=auto with multiple directories.") + sys.exit(1) + + if opts.estimator == 'mdpow' and opts.SI and not opts.noSI: + logger.fatal("Statistical inefficiency analysis is only available for estimator 'alchemlyb'.") + sys.exit(1) + + for directory in opts.directory: + if not os.path.exists(directory): + logger.warning("Directory %r not found, skipping...", directory) + continue + logger.info("Analyzing directory %r... (can take a while)", directory) + + opts.plotfile = parse_filename_option(opts.plotfile) + + try: + run_ptw(directory, plotfile=opts.plotfile, + outfile=realpath_or_none(opts.outfile), + energyfile=realpath_or_none(opts.energyfile), + force=opts.force, stride=opts.stride, start=opts.start, + stop=opts.stop, estimator=opts.estimator, + method=opts.method, permissive=opts.permissive, SI=opts.SI and not opts.noSI) + except (OSError, IOError) as err: + logger.error("Running analysis in directory %r failed: %s", directory, str(err)) + except Exception as err: + logger.fatal("Running analysis in directory %r failed", directory) + logger.exception("Catastrophic problem occurred, see the stack trace for hints.") + raise