http://www.sklogwiki.org/SklogWiki/api.php?action=feedcontributions&feedformat=atom&user=75.80.57.184SklogWiki - User contributions [en]2026-04-30T17:49:05ZUser contributionsMediaWiki 1.41.0http://www.sklogwiki.org/SklogWiki/index.php?title=MB-pol&diff=19306MB-pol2016-07-07T01:54:48Z<p>75.80.57.184: Created page with "==References== *[http://pubs.acs.org/doi/abs/10.1021/ct300913g G.R. Medders, V. Babin, and F. Paesani, " A critical assessment of two-body and three-body interactions in water..."</p>
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<div>==References==<br />
*[http://pubs.acs.org/doi/abs/10.1021/ct300913g G.R. Medders, V. Babin, and F. Paesani, " A critical assessment of two-body and three-body interactions in water" J. Chem. Theory Comput. 9, 1103–1114 (2013)]<br />
*[http://pubs.acs.org/doi/abs/10.1021/ct400863t V. Babin, C. Leforestier, and F. Paesani, " Development of a “first principles" water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient" J. Chem. Theory Comput. 9, 5395–5403 (2013)]<br />
*[http://pubs.acs.org/doi/abs/10.1021/ct500079y V. Babin, G.R. Medders, and F. Paesani, " Development of a “first principles" water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters" J. Chem. Theory Comput. 10, 1599–1607 (2014)]<br />
*[http://pubs.acs.org/doi/abs/10.1021/ct5004115 G.R. Medders, V. Babin, and F. Paesani, " Development of a “first principles" water potential with flexible monomers. III: Liquid phase properties" J. Chem. Theory Comput. 10, 2906–2910 (2014)]<br />
*[http://pubs.acs.org/doi/abs/10.1021/ct501131j G.R. Medders, and F. Paesani, " Infrared and Raman spectroscopy of liquid water through “first principles" many-body molecular dynamics" J. Chem. Theory Comput. 11, 1145–1154 (2015)]<br />
[[Category: water]] <br />
[[Category: models]]</div>75.80.57.184http://www.sklogwiki.org/SklogWiki/index.php?title=Water_models&diff=19305Water models2016-07-07T01:42:43Z<p>75.80.57.184: Added MB-pol potential</p>
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<div>The following is an incomplete list of [[models]] used in [[Computer simulation techniques | computer simulations]] of [[water]]:<br />
<br />
{{columns-list|3|<br />
<br />
==A==<br />
*[[AMOEBA]]<br />
*[[ASP-S]]<br />
*[[ASP-W]]<br />
==B==<br />
*[[Baranyai water model | Baranyai]]<br />
*[[BBL model of water | BBL]]<br />
*[[Bell-Lavis model of water | Bell-Lavis]]<br />
*[[Ben-Naim models of water |Ben-Naim models ]]<br />
*[[BF]]<br />
*[[BJH]]<br />
*[[BK water models | BK3]]<br />
*[[BK water models | BKd1]]<br />
*[[BK water models | BKd2]]<br />
*[[BK water models | BKd3]]<br />
*[[Ben-Naim models of water#BNS model | BNS]]<br />
*[[Bol model of water | Bol]]<br />
*[[BSV]]<br />
==C==<br />
*[[CC-pol]]<br />
*[[CF]]<br />
*[[CI]]<br />
*[[COS model of water|COS]]<br />
*[[COS model of water|COS/B2]]<br />
*[[COS model of water|COS/D2]]<br />
*[[COS model of water|COS/G2]]<br />
*[[COS model of water|COS/G3]]<br />
*[[CMP]]<br />
*[[CKL]]<br />
==D==<br />
*[[Dahl and Andersen model of water|Dahl and Andersen]]<br />
*[[Dang97]]<br />
*[[DCF]]<br />
*[[DEC]]<br />
*[[DPP]]<br />
*[[DPP#DPP2|DPP2]]<br />
==E==<br />
*[[E3B water model | E3B]]<br />
*[[E3B water model#E3B2 | E3B2]]<br />
*[[E3B water model#E3B3 | E3B3]]<br />
*[[ELBA water model|ELBA]]<br />
*[[ENCS]]<br />
*[[EPEN/2]]<br />
==F==<br />
*[[F3C]]<br />
==G==<br />
*[[Gaussian model of water | Gaussian model]]<br />
*[[GCPM]]<br />
==H==<br />
*[[HBB]]<br />
*[[HBB2-pol model of water|HBB2-pol]]<br />
==K==<br />
*[[KJ]]<br />
*[[KKY]]<br />
==M==<br />
*[[MB-pol]]<br />
*[[MCDHO]]<br />
*[[MCHO]]<br />
*[[MCY]]<br />
*[[MCYL]]<br />
*[[Ben-Naim models of water#Mercedes-Benz model |Mercedes-Benz model]]<br />
*[[mW model of water| mW]]<br />
==N==<br />
*[[NCC]]<br />
*[[NCCvib]]<br />
*[[NCF]]<br />
*[[NEMO]]<br />
*[[NSPCE]]<br />
*[[NvdE]]<br />
<br />
==P==<br />
*[[PE]]<br />
*[[PMW]]<br />
*[[POL3]]<br />
*[[POL4D model of water | POL4D]]<br />
*[[POL5]]<br />
*[[POLIR]]<br />
*[[PPC]]<br />
*[[PTIP4P]]<br />
*[[PSRWK]]<br />
*[[PW]]<br />
==Q==<br />
*[[QCT]]<br />
*[[SPC/Fw | q-SPC/Fw]]<br />
*[[q-TIP4P/F]]<br />
==R==<br />
*[[R]]<br />
*[[RPOL]]<br />
*[[RSL2]]<br />
*[[RWFF model of water | RWFF]]<br />
*[[RWK]]<br />
<br />
==S==<br />
*[[SAPT-5s]]<br />
*[[SAPT-pp]]<br />
*[[SCPDP]]<br />
*[[SDFT-5s]]<br />
'''S'''imple '''P'''oint '''C'''harge models<br />
*[[SPC]]<br />
*[[SPC/&epsilon; water model | SPC/&epsilon;]]<br />
*[[SPC/A]]<br />
*[[SPC/E]]<br />
*[[SPC/F]]<br />
*[[SPC/F2]]<br />
*[[SPC/FP]]<br />
*[[SPC/FQ]]<br />
*[[SPC/Fw]]<br />
*[[SPC/HW]]<br />
*[[SPC/L]]<br />
*[[SPCP]]<br />
*[[SPC-pol]]<br />
*[[SSD]]<br />
*[[ST2]]<br />
*[[ST2RF]]<br />
*[[SWFLEX]]<br />
*[[SWM4-DP]]<br />
*[[SWM4-DP model of water#SWM4-NDP| SWM4-NDP]]<br />
*[[SWM4-DP model of water#SWM6 |SWM6]]<br />
==T==<br />
*[[TCPE]]<br />
'''T'''ransferable '''I'''ntermolecular '''P'''otential models<br />
*[[TIP3P]]<br />
*[[TIP3P/Fs model of water | TIP3P/Fs]]<br />
*[[TIP4F]]<br />
*[[TIP4P]]<br />
*[[TIP4P/2005]]<br />
*[[TIP4P/2005f water model | TIP4P/2005f]]<br />
*[[TIP4P/&epsilon; water model | TIP4P/&epsilon;]]<br />
*[[TIP4P-Ew]]<br />
*[[TIP4P/FQ]]<br />
*[[TIP4P-HB]]<br />
*[[TIP4P-I]]<br />
*[[TIP4P/Ice]]<br />
*[[TIP4P-pol]]<br />
*[[TIP4PQ/2005]]<br />
*[[TIP4PQ_D2O model of water | TIP4PQ_D2O]]<br />
*[[TIP4PQ_T2O model of water | TIP4PQ_T2O]]<br />
*[[TIP4P-QDP]]<br />
*[[TIP4P-QDP |TIP4P-QDP-LJ]]<br />
*[[TIP4Q model of water | TIP4Q]]<br />
*[[TIP5P]]<br />
*[[TIP5P-E]]<br />
*[[TIPS]]<br />
*[[TIPS2]]<br />
*[[TTM2-F]]<br />
*[[TTM2-R]]<br />
*[[TTM2.1]]<br />
*[[TTM2.1-F]]<br />
*[[TTM3-F]]<br />
==V==<br />
*[[VRT(MCY-5f)]]<br />
*[[VRT(ASP-W)III]]<br />
==W==<br />
*[[WK]]<br />
}}<br />
==Recommended reading==<br />
*[http://dx.doi.org/10.1016/S0167-7322(02)00094-6 Bertrand Guillot "A reappraisal of what we have learnt during three decades of computer simulations on water", Journal of Molecular Liquids, '''101''' pp. 219-260 (2002)]<br />
*[http://dx.doi.org/10.1039/C1CP22168J Carlos Vega and Jose L. F. Abascal "Simulating water with rigid non-polarizable models: a general perspective", Phys. Chem. Chem. Phys. '''13''' pp. 19663-19688 (2011)]<br />
*[http://www.lsbu.ac.uk/water/models.html Water Models, from Martin Chaplin's Water Structure and Science]<br />
[[Category:Water]]<br />
[[Category: Models]]<br />
__NOTOC__</div>75.80.57.184