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.1 params.dat SPC
// SPC model for water molecule
// name mass charge sigma, nm epsilon, kJ/mol
#atom O 15.9994 -0.8200 LJ 0.3166 0.650;
#atom H 1.0079 0.410;
#rigid_molecule H2O 3
#site O -0.4054527799 0.1001086165 -0.0300437558;
#site H -0.3184761864 0.0545350955 -0.0111195286;
#site H -0.4809498315 0.0385885705 -0.0073395902;
#mainVect 0 -1 1;
#cationCoordinationCenter 1 0 0 0;
#anionCoordinationCenter 0 0.5 0.5 0;
;
.2 params.dat TIP3P
// TIP3P model for water molecule
// name mass charge sigma, nm epsilon, kJ/mol
#atom O 15.9994 -0.8340 LJ 0.3151 0.636;
#atom H 1.0079 0.417;
#rigid_molecule H2O 3
#site O -0.0000000 0.0000000 0.0957200;
#site H 0.0000000 0.0000000 0.0000000;
#site H -0.0855676 0.0355606 0.1197187;
#mainVect 0 -1 1;
#cationCoordinationCenter 1 0 0 0;
#anionCoordinationCenter 0 0.5 0.5 0;
;
.3 params.dat TIP4P/2005
// TIP4P/2005 model for water molecule
// name mass charge sigma, nm epsilon, kJ/mol
#atom O 15.9994 0.0000 LJ 0.31589 0.7749;
#atom H 1.0079 0.5564 LJ 0 0;
#atom M 0.0001 -1.1128 LJ 0 0;
#rigid_molecule H2O 4
#site O 0.0000000 0.0000000 0.0000000;
#site H 0.0000000 0.0000000 0.0957200;
#site H 0.0655220 0.0655220 -0.0239990;
#site M 0.0086450 0.0086450 0.0094630;
#mainVect 0 -1 1 0;
#cationCoordinationCenter 1 0 0 0;
#anionCoordinationCenter 0 0.5 0.5 0;
;
.1 SPC NT (250 )
) SPC NT
) SPC NT
.2 SPC NVT (500 )
) SPC NVT
) SPC NVT
.3 TIP3P NT (500 )
) TIP3P NT
) TIP3P NT
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.4 TIP4P/2005 NPT (250 )
) TIP4P/2005 NT
) TIP4P/2005 NT
.5 TIP4P/2005 NVT (500 )
) TIP4P/2005 NVT
) TIP4P/2005 NVT
(gOH)
