[gmx-users] C12 for OW of SPC (Gromos96)

[Nuno R. L. Ferreira]

Hi there.

Read that gromos96, so it applies to the ffG43* f.f.s, "uses different C12 
parameters for the oxigen atom type OW of SPC water" [J. Comp Chem (2001) 
v22, n11, p1205], namely, for "interactions with apolar atoms" C12=2.38396E-6 
KJ mol-1 nm12, and "for interactions with water" C12=2.634129E-6.

My question is if there are only these two kinds of C12 for OW of SPC.  
Specifically, the last C12 is used for any kind of iteractions between OW and 
any polar atom?

Best regards,
Nuno


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Nuno Ricardo Santos Loureiro da Silva Ferreira
Grupo de Química Biológica 
Departamento Química
Universidade de Coimbra
Portugal
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