Fix setup and support toluene in mdpow-solvationenergy
#230
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* add toluene option for AMBER and OPLS-AA in forcefields.py * add Gtol and pTW for the solvation free energy of a solute in toluene. * Add TolueneSimulation for running equilibrium simulation for a solute in toluene. * add toluene as options for equilibrium and fep simulations * "[atomtypes]" in 1tol.itp are moved to ffnonbonded.itp and renamed to avoid conflict with atomtypes in solute parameters generated by GAFF * add tests for OPLS-AA and AMBER toluene solvent Co-authored-by: Shujie Fan <[email protected]>
…nto toluene_box
…nto toluene_box
Codecov Report
@@ Coverage Diff @@
## develop #230 +/- ##
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Coverage 79.05% 79.05%
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Files 12 12
Lines 1728 1728
Branches 271 271
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Hits 1366 1366
Misses 277 277
Partials 85 85 📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more |
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@iorga I tested the scripts locally with S01 data. Can you pull and install the toluene_box branch to see whether it works? |
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Fix #222
mdpow-solvationenergy