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fix: ignore interactions for undefined interactions
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@YouriRan
YouriRan committed Nov 11, 2024
1 parent 4911e9a commit 9dcfe7a
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215 changes: 109 additions & 106 deletions examples/non-basic/4_mc_adsorption_co2_in_lta4a_sodium/force_field.json
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Original file line number Diff line number Diff line change
@@ -1,144 +1,147 @@
{
"PseudoAtoms" :
[
{
"name" : "O",
"framework" : true,
"print_to_output" : true,
"element" : "O",
"print_as" : "O",
"mass" : 15.9994,
"charge" : -0.39299,
"source" : "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
"PseudoAtoms": [
{
"name": "O",
"framework": true,
"print_to_output": true,
"element": "O",
"print_as": "O",
"mass": 15.9994,
"charge": -0.39299,
"source": "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
},
{
"name" : "Oa",
"framework" : true,
"print_to_output" : true,
"element" : "O",
"print_as" : "O",
"mass" : 15.9994,
"charge" : -0.41384,
"source" : "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
"name": "Oa",
"framework": true,
"print_to_output": true,
"element": "O",
"print_as": "O",
"mass": 15.9994,
"charge": -0.41384,
"source": "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
},
{
"name" : "Si",
"framework" : true,
"print_to_output" : true,
"element" : "Si",
"print_as" : "Si",
"mass" : 28.0855,
"charge" : 0.78598,
"source" : "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
"name": "Si",
"framework": true,
"print_to_output": true,
"element": "Si",
"print_as": "Si",
"mass": 28.0855,
"charge": 0.78598,
"source": "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
},
{
"name" : "Al",
"framework" : true,
"print_to_output" : true,
"element" : "Al",
"print_as" : "Al",
"mass" : 26.981539,
"charge" : 0.48598,
"source" : "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
"name": "Al",
"framework": true,
"print_to_output": true,
"element": "Al",
"print_as": "Al",
"mass": 26.981539,
"charge": 0.48598,
"source": "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
},
{
"name" : "Na",
"framework" : false,
"print_to_output" : true,
"element" : "Na",
"print_as" : "Na",
"mass" : 22.98977,
"charge" : 0.3834,
"source" : "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
"name": "Na",
"framework": false,
"print_to_output": true,
"element": "Na",
"print_as": "Na",
"mass": 22.98977,
"charge": 0.3834,
"source": "P. Bai, M. Tsapatsis, J. I. Siepmann, J. Phys. Chem. C 2013, 117, 24375-24387"
},
{
"name" : "C_co2",
"framework" : false,
"print_to_output" : true,
"element" : "C",
"print_as" : "C",
"mass" : 12.0,
"charge" : 0.6512,
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
"name": "C_co2",
"framework": false,
"print_to_output": true,
"element": "C",
"print_as": "C",
"mass": 12.0,
"charge": 0.6512,
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
},
{
"name" : "O_co2",
"framework" : false,
"print_to_output" : true,
"element" : "O",
"print_as" : "O",
"mass" : 15.9994,
"charge" : -0.3256,
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
"name": "O_co2",
"framework": false,
"print_to_output": true,
"element": "O",
"print_as": "O",
"mass": 15.9994,
"charge": -0.3256,
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
}
],
"SelfInteractions" :
[
"SelfInteractions": [
{
"name" : "O_co2",
"type" : "lennard-jones",
"parameters" : [85.671, 3.017],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
"name": "O_co2",
"type": "lennard-jones",
"parameters": [85.671, 3.017],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
},
{
"name" : "C_co2",
"type" : "lennard-jones",
"parameters" : [29.933, 2.745],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
"name": "C_co2",
"type": "lennard-jones",
"parameters": [29.933, 2.745],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113, 8814-8820"
},
{
"name": "Na",
"type": "lennard-jones",
"parameters": [46.8, 2.33],
"source": "S. Calero et al., J. Phys. Chem. B 2003, 107(44), 12088-12096."
}
],
"BinaryInteractions" :
[
"BinaryInteractions": [
{
"names" : ["O", "Na"],
"type" : "lennard-jones",
"parameters" : [23.0, 3.4],
"source" : "S. Calero et al., J. Phys. Chem. B 2003, 107(44), 12088-12096."
"names": ["O", "Na"],
"type": "lennard-jones",
"parameters": [23.0, 3.4],
"source": "S. Calero et al., J. Phys. Chem. B 2003, 107(44), 12088-12096."
},
{
"names" : ["Oa", "Na"],
"type" : "lennard-jones",
"parameters" : [23.0, 3.4],
"source" : "S. Calero et al., J. Phys. Chem. B 2003, 107(44), 12088-12096."
"names": ["Oa", "Na"],
"type": "lennard-jones",
"parameters": [23.0, 3.4],
"source": "S. Calero et al., J. Phys. Chem. B 2003, 107(44), 12088-12096."
},
{
"names" : ["Na", "C_co2"],
"type" : "lennard-jones",
"parameters" : [362.292, 3.320],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
"names": ["Na", "C_co2"],
"type": "lennard-jones",
"parameters": [362.292, 3.32],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
},
{
"names" : ["Na", "O_co2"],
"type" : "lennard-jones",
"parameters" : [200.831, 2.758],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
"names": ["Na", "O_co2"],
"type": "lennard-jones",
"parameters": [200.831, 2.758],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
},
{
"names" : ["O", "C_co2"],
"type" : "lennard-jones",
"parameters" : [37.595, 3.511],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
"names": ["O", "C_co2"],
"type": "lennard-jones",
"parameters": [37.595, 3.511],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
},
{
"names" : ["O", "O_co2"],
"type" : "lennard-jones",
"parameters" : [78.980, 3.237],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
"names": ["O", "O_co2"],
"type": "lennard-jones",
"parameters": [78.98, 3.237],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
},
{
"names" : ["Oa", "C_co2"],
"type" : "lennard-jones",
"parameters" : [37.595, 3.511],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
"names": ["Oa", "C_co2"],
"type": "lennard-jones",
"parameters": [37.595, 3.511],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
},
{
"names" : ["Oa", "O_co2"],
"type" : "lennard-jones",
"parameters" : [78.980, 3.237],
"source" : "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
"names": ["Oa", "O_co2"],
"type": "lennard-jones",
"parameters": [78.98, 3.237],
"source": "A. Garcia-Sanchez et al., J. Phys. Chem. C 2009, 113(20), 8814-8820."
}
],
"MixingRule" : "Lorentz-Berthelot",
"TruncationMethod" : "shifted",
"TailCorrections" : false
"MixingRule": "Lorentz-Berthelot",
"TruncationMethod": "shifted",
"TailCorrections": false
}
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