Models¶
These models are in code boxes to allow easy copying and pasting into a MPMC pqr. Please cite the appropriate journal article(s) when using these models.
Hydrogen¶
PHAST¶
BSS https://pubs.acs.org/doi/abs/10.1021/ct800155q
ATOM 1 H2G H2 M 1 0.000 0.000 0.000 0.00000 -0.74640 0.00000 8.85160 3.22930 0.00000 0.00000
ATOM 2 H2E H2 M 1 -0.371 -0.000 0.000 1.00800 0.37320 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 3 H2E H2 M 1 0.371 0.000 0.000 1.00800 0.37320 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 4 H2N H2 M 1 0.329 0.000 0.000 0.00000 0.00000 0.00000 4.06590 2.34060 0.00000 0.00000
ATOM 5 H2N H2 M 1 -0.329 -0.000 0.000 0.00000 0.00000 0.00000 4.06590 2.34060 0.00000 0.00000
BSSP https://pubs.acs.org/doi/abs/10.1021/ct800155q
ATOM 1 H2G H2 M 1 0.000 0.000 0.000 0.00000 -0.74640 0.69380 12.76532 3.15528 0.00000 0.00000
ATOM 2 H2E H2 M 1 0.371 0.000 0.000 1.00800 0.37320 0.00044 0.00000 0.00000 0.00000 0.00000
ATOM 3 H2E H2 M 1 -0.371 -0.000 0.000 1.00800 0.37320 0.00044 0.00000 0.00000 0.00000 0.00000
ATOM 4 H2N H2 M 1 0.363 0.000 0.000 0.00000 0.00000 0.00000 2.16726 2.37031 0.00000 0.00000
ATOM 5 H2N H2 M 1 -0.363 -0.000 0.000 0.00000 0.00000 0.00000 2.16726 2.37031 0.00000 0.00000
POLAR_ADJQ https://aip.scitation.org/doi/10.1063/1.4717705
ATOM 1 H2GP H2 M 1 0.000 0.000 0.000 0.00000 -0.91423 0.39451 6.46613 3.34304 0.00000 0.00000
ATOM 2 H2EP H2 M 1 0.371 0.000 0.000 1.00800 0.45711 0.36137 0.00000 0.00000 0.00000 0.00000
ATOM 3 H2EP H2 M 1 -0.371 0.000 0.000 1.00800 0.45711 0.36137 0.00000 0.00000 0.00000 0.00000
ATOM 4 H2NP H2 M 1 0.409 0.000 0.000 0.00000 0.00000 0.00000 12.30059 1.87697 0.00000 0.00000
ATOM 5 H2NP H2 M 1 -0.409 0.000 0.000 0.00000 0.00000 0.00000 12.30059 1.87697 0.00000 0.00000
POLAR_FIXQ https://aip.scitation.org/doi/10.1063/1.4717705
ATOM 1 H2GP H2 M 1 0.000 0.000 0.000 0.00000 -1.00800 0.39451 3.80337 3.48197 0.00000 0.00000
ATOM 2 H2EP H2 M 1 0.371 0.000 0.000 1.00800 0.50400 0.36137 0.00000 0.00000 0.00000 0.00000
ATOM 3 H2EP H2 M 1 -0.371 0.000 0.000 1.00800 0.50400 0.36137 0.00000 0.00000 0.00000 0.00000
ATOM 4 H2NP H2 M 1 0.462 0.000 0.000 0.00000 0.00000 0.00000 31.40310 1.67054 0.00000 0.00000
ATOM 5 H2NP H2 M 1 -0.462 0.000 0.000 0.00000 0.00000 0.00000 31.40310 1.67054 0.00000 0.00000
PHAHST¶
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00837
ATOM 1 H2DA H2 M 1 0.000 0.000 0.000 0.00000 -0.846166 0.00000 3.627796 2.664506 0.00000 0.00000 0 0 0
ATOM 2 H2H H2 M 1 0.371 0.000 0.000 1.00800 0.423083 0.34325 3.100603 1.859425 0.00000 0.00000 2.884735 38.97178 644.95683
ATOM 3 H2H H2 M 1 -0.371 0.000 0.000 1.00800 0.423083 0.34325 3.100603 1.859425 0.00000 0.00000 2.884735 38.97178 644.95683
Coupled-Dipole Van der Waals¶
VDW_ADJQ https://aip.scitation.org/doi/10.1063/1.4717705
ATOM 1 H2GP H2 M 1 0.000 0.000 0.000 0.00000 -0.92800 0.39451 26410.0 1.00000 1.20700 0.00000
ATOM 2 H2EP H2 M 1 0.371 0.000 0.000 1.00800 0.46400 0.36137 0.00000 0.00000 0.32000 0.00000
ATOM 3 H2EP H2 M 1 -0.371 0.000 0.000 1.00800 0.46400 0.36137 0.00000 0.00000 0.32000 0.00000
ATOM 4 H2NP H2 M 1 0.168 0.000 0.000 0.00000 0.00000 0.00000 3322000 1.00000 0.00000 0.00000
ATOM 5 H2NP H2 M 1 -0.168 0.000 0.000 0.00000 0.00000 0.00000 3322000 1.00000 0.00000 0.00000
VDW_FIXQ https://aip.scitation.org/doi/10.1063/1.4717705
ATOM 1 H2GP H2 M 1 0.000 0.000 0.000 0.00000 -1.00800 0.39451 16860.0 1.00000 0.74200 0.00000
ATOM 2 H2EP H2 M 1 0.371 0.000 0.000 1.00800 0.50400 0.36137 0.00000 0.00000 0.47800 0.00000
ATOM 3 H2EP H2 M 1 -0.371 0.000 0.000 1.00800 0.50400 0.36137 0.00000 0.00000 0.47800 0.00000
ATOM 4 H2NP H2 M 1 0.186 0.000 0.000 0.00000 0.00000 0.00000 3354000 1.00000 0.00000 0.00000
ATOM 5 H2NP H2 M 1 -0.186 0.000 0.000 0.00000 0.00000 0.00000 3354000 1.00000 0.00000 0.00000
Miscellaneous¶
Buch https://aip.scitation.org/doi/10.1063/1.466854
ATOM 1 H2G H2 M 1 0.000 0.000 0.000 2.01600 0.00000 0.00000 34.20000 2.96000 0.00000 0.00000
Darkrim-Levesque https://iopscience.iop.org/article/10.1088/0953-8984/14/40/318/meta
ATOM 1 H2G H2 M 1 0.000 0.000 0.000 0.00000 -0.93600 0.00000 36.70000 2.95800 0.00000 0.00000
ATOM 2 H2E H2 M 1 -0.370 0.000 0.000 1.00800 0.46800 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 3 H2E H2 M 1 0.370 0.000 0.000 1.00800 0.46800 0.00000 0.00000 0.00000 0.00000 0.00000
Carbon Dioxide¶
PHAST¶
PHAST https://pubs.acs.org/doi/10.1021/ct400549q
ATOM 1 COG CO2 M 1 0.000 0.000 0.000 12.01000 0.77106 0.00000 8.52238 3.05549 0.00000 0.00000
ATOM 2 COE CO2 M 1 1.162 -0.000 0.000 16.00000 -0.38553 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 3 COE CO2 M 1 -1.162 0.000 0.000 16.00000 -0.38553 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 4 CON CO2 M 1 1.091 0.000 0.000 0.00000 0.00000 0.00000 76.76607 2.94473 0.00000 0.00000
ATOM 5 CON CO2 M 1 -1.091 0.000 0.000 0.00000 0.00000 0.00000 76.76607 2.94473 0.00000 0.00000
PHAST* https://pubs.acs.org/doi/10.1021/ct400549q
ATOM 1 COG CO2 M 1 0.000 0.000 0.000 12.01000 0.77134 1.22810 19.61757 3.03366 0.00000 0.00000
ATOM 2 COE CO2 M 1 1.162 0.000 0.000 16.00000 -0.38567 0.73950 0.00000 0.00000 0.00000 0.00000
ATOM 3 COE CO2 M 1 -1.162 0.000 0.000 16.00000 -0.38567 0.73950 0.00000 0.00000 0.00000 0.00000
ATOM 4 CON CO2 M 1 1.208 0.000 0.000 0.00000 0.00000 0.00000 46.47457 2.99429 0.00000 0.00000
ATOM 5 CON CO2 M 1 -1.208 0.000 0.000 0.00000 0.00000 0.00000 46.47457 2.99429 0.00000 0.00000
PHASTq https://pubs.acs.org/doi/10.1021/ct400549q
ATOM 1 COG CO2 M 1 0.000 0.000 0.000 12.01000 0.66134 0.00000 24.01366 3.16801 0.00000 0.00000
ATOM 2 COE CO2 M 1 1.162 0.000 0.000 16.00000 -0.33067 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 3 COE CO2 M 1 -1.162 0.000 0.000 16.00000 -0.33067 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 4 COX CO2 M 1 1.178 0.000 0.000 0.00000 0.00000 0.00000 85.81721 2.73448 0.00000 0.00000
ATOM 5 COX CO2 M 1 -1.178 0.000 0.000 0.00000 0.00000 0.00000 85.81721 2.73448 0.00000 0.00000
PHASTq* https://pubs.acs.org/doi/10.1021/ct400549q
ATOM 1 COG CO2 M 1 0.000 0.000 0.000 12.01000 0.66134 1.22810 26.89402 3.18054 0.00000 0.00000
ATOM 2 COE CO2 M 1 1.162 0.000 0.000 16.00000 -0.33067 0.73950 0.00000 0.00000 0.00000 0.00000
ATOM 3 COE CO2 M 1 -1.162 0.000 0.000 16.00000 -0.33067 0.73950 0.00000 0.00000 0.00000 0.00000
ATOM 4 COX CO2 M 1 1.187 0.000 0.000 0.00000 0.00000 0.00000 70.24356 2.75458 0.00000 0.00000
ATOM 5 COX CO2 M 1 -1.187 0.000 0.000 0.00000 0.00000 0.00000 70.24356 2.75458 0.00000 0.00000
PHAHST¶
To be published …
Miscellaneous¶
TraPPE https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.690470719
ATOM 1 COG CO2 M 1 0.000 0.000 0.000 12.01000 0.70000 0.00000 27.00000 2.80000 0.00000 0.00000
ATOM 2 COE CO2 M 1 1.160 0.000 0.000 16.00000 -0.35000 0.00000 79.00000 3.05000 0.00000 0.00000
ATOM 3 COE CO2 M 1 -1.160 0.000 0.000 16.00000 -0.35000 0.00000 79.00000 3.05000 0.00000 0.00000
Nitrogen¶
PHAST¶
PHAST-LB https://pubs.acs.org/doi/abs/10.1021/ct400526a
ATOM 1 N2C N2 M 1 0.000000 0.000000 0.000000 0.00000 1.04740 0.00000 25.64425 3.44416 0.00000 0.00000
ATOM 2 N2A N2 M 1 0.549000 0.000000 0.000000 14.00670 -0.52370 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 3 N2A N2 M 1 -0.549000 0.000000 0.000000 14.00670 -0.52370 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 4 N2F N2 M 1 0.788258 0.000000 0.000000 0.00000 0.00000 0.00000 15.53200 3.07293 0.00000 0.00000
ATOM 5 N2F N2 M 1 -0.788258 0.000000 0.000000 0.00000 0.00000 0.00000 15.53200 3.07293 0.00000 0.00000
PHAST-WH https://pubs.acs.org/doi/abs/10.1021/ct400526a
ATOM 1 N2C N2 M 1 0.000000 0.000000 0.000000 0.00000 1.04740 0.00000 27.26005 3.42032 0.00000 0.00000
ATOM 2 N2A N2 M 1 0.549000 0.000000 0.000000 14.00670 -0.52370 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 3 N2A N2 M 1 -0.549000 0.000000 0.000000 14.00670 -0.52370 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 4 N2F N2 M 1 0.783514 0.000000 0.000000 0.00000 0.00000 0.00000 15.30942 3.07774 0.00000 0.00000
ATOM 5 N2F N2 M 1 -0.783514 0.000000 0.000000 0.00000 0.00000 0.00000 15.30942 3.07774 0.00000 0.00000
PHAST*-LB https://pubs.acs.org/doi/abs/10.1021/ct400526a
ATOM 1 N2C N2 M 1 0.000000 0.000000 0.000000 0.00000 1.04740 1.49645 27.02224 3.43565 0.00000 0.00000
ATOM 2 N2A N2 M 1 0.549000 0.000000 0.000000 14.00670 -0.52370 0.45510 0.00000 0.00000 0.00000 0.00000
ATOM 3 N2A N2 M 1 -0.549000 0.000000 0.000000 14.00670 -0.52370 0.45510 0.00000 0.00000 0.00000 0.00000
ATOM 4 N2F N2 M 1 0.790811 0.000000 0.000000 0.00000 0.00000 0.00000 14.55166 3.08409 0.00000 0.00000
ATOM 5 N2F N2 M 1 -0.790811 0.000000 0.000000 0.00000 0.00000 0.00000 14.55166 3.08409 0.00000 0.00000
PHAST*-WH https://pubs.acs.org/doi/abs/10.1021/ct400526a
ATOM 1 N2C N2 M 1 0.000000 0.000000 0.000000 0.00000 1.04740 1.49645 31.03292 3.40469 0.00000 0.00000
ATOM 2 N2A N2 M 1 0.549000 0.000000 0.000000 14.00670 -0.52370 0.45510 0.00000 0.00000 0.00000 0.00000
ATOM 3 N2A N2 M 1 -0.549000 0.000000 0.000000 14.00670 -0.52370 0.45510 0.00000 0.00000 0.00000 0.00000
ATOM 4 N2F N2 M 1 0.793307 0.000000 0.000000 0.00000 0.00000 0.00000 13.47803 3.08985 0.00000 0.00000
ATOM 5 N2F N2 M 1 -0.793307 0.000000 0.000000 0.00000 0.00000 0.00000 13.47803 3.08985 0.00000 0.00000
PHAHST¶
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00837
ATOM 1 N2DA N2 M 2 0.000000 0.000000 0.000000 0.00000 0.94194 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 2 N2N N2 M 2 0.550700 0.000000 0.000000 14.00670 -0.47103 0.85092 3.85368 3.31513 0.00000 0.00000 17.80503 416.32350 11924.91300
ATOM 3 N2N N2 M 2 -0.550700 0.000000 0.000000 14.00670 -0.47103 0.85092 3.85368 3.31513 0.00000 0.00000 17.80503 416.32350 11924.91300
Miscellaneous¶
McQuarrie (Physical Chemistry: A Molecular Approach 1997 p. 663, from second virial coefficient data)
ATOM 1 N2G N2 M 1 0.000 0.000 0.000 28.01344 0.00000 0.00000 95.10000 3.70000 0.00000 0.00000
TraPPE https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.690470719
ATOM 1 N2G N2 M 1 0.000 0.000 0.000 0.00000 0.96400 0.00000 0.00000 0.00000 0.00000 0.00000
ATOM 2 N2E N2 M 1 0.550 0.000 0.000 14.00670 -0.48200 0.00000 36.00000 3.31000 0.00000 0.00000
ATOM 3 N2E N2 M 1 -0.550 0.000 0.000 14.00670 -0.48200 0.00000 36.00000 3.31000 0.00000 0.00000
Hydrocarbons¶
PHAST¶
Methane
Ethane
Ethylene
Acetylene
Propadiene
Propene
Propyne
PHAHST¶
To be published …
Water¶
Miscellaneous¶
TIP3P https://aip.scitation.org/doi/10.1063/1.445869
ATOM 1 OXY H2O M 1 0.000 0.000 0.000 16.00000 -0.83400 0.00000 76.42000 3.15100 0.00000 0.00000
ATOM 2 HYD H2O M 1 -0.757 -0.586 0.000 1.00800 0.41700 0.00000 0.000000 0.00000 0.00000 0.00000
ATOM 3 HYD H2O M 1 0.757 -0.586 0.000 1.00800 0.41700 0.00000 0.000000 0.00000 0.00000 0.00000
Noble Gases¶
PHAST¶
PHAST noble gases are fit to reproduce CCSD(T) à la the molecular PHAST models. These parameters are unpublished and should be used with caution.
He
ATOM 1 He He M 1 0.000 0.000 0.000 4.00260 0.00000 0.2049407 9.071224 2.653089 0.00000 0.00000
Ne
ATOM 1 Ne Ne M 1 0.000 0.000 0.000 20.1797 0.00000 0.3913212 36.824138 2.785823 0.00000 0.00000
Ar
ATOM 1 Ar Ar M 1 0.000 0.000 0.000 39.948 0.00000 1.6392212 128.326802 3.371914 0.00000 0.00000
Kr
ATOM 1 Kr Kr M 1 0.000 0.000 0.000 83.798 0.00000 2.5004096 183.795833 3.601271 0.00000 0.00000
Xe
ATOM 1 Xe Xe M 1 0.000 0.000 0.000 131.293 0.00000 4.0232578 237.985247 3.956802 0.00000 0.00000
PHAHST¶
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00837
He
ATOM 1 He He M 1 0.000000 0.000000 0.000000 4.00260 0.00000 0.2002 4.68451 2.38376 0.00000 0.00000 1.40716 11.13635 107.96400
Ne
ATOM 1 Ne Ne M 1 0.000000 0.000000 0.000000 20.18000 0.00000 0.3823 4.99432 2.80240 0.00000 0.00000 6.21275 67.98647 911.37600
Ar
ATOM 1 Ar Ar M 1 0.000000 0.000000 0.000000 39.94800 0.00000 1.6550 3.88525 3.68623 0.00000 0.00000 65.46000 1438.90000 38745.00000
Kr
ATOM 1 Kr Kr M 1 0.000000 0.000000 0.000000 83.79800 0.00000 2.4970 3.52894 4.03477 0.00000 0.00000 130.10000 3981.00000 149225.00000
Xe
ATOM 1 Xe Xe M 1 0.000000 0.000000 0.000000 131.29300 0.00000 4.026 3.24691 4.47518 0.00000 0.00000 288.40000 11390.00000 551047.00000
Metal-Organic Frameworks¶
PHAHST¶
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00837
ATOM 1 Cu MOF F 1 0.000000 0.000000 0.000000 63.54630 0.00000 0.29252 8.82345 2.73851 0.00000 0.00000 6.96956 262.82938 13951.49740
ATOM 1 C MOF F 1 0.000000 0.000000 0.000000 12.01100 0.00000 0.71317 4.00147 3.35929 0.00000 0.00000 11.88969 547.51694 27317.97855
ATOM 1 O MOF F 1 0.000000 0.000000 0.000000 15.99900 0.00000 1.68064 3.89544 3.23867 0.00000 0.00000 27.70093 709.36452 19820.89339
ATOM 1 H MOF F 1 0.000000 0.000000 0.000000 1.00790 0.00000 0.02117 3.63874 1.87446 0.00000 0.00000 0.16278 5.03239 202.99322