Dear Jiom,
> I have some query regarding atom type for Sulfur in case of Benzene
> sulfonate (PhSO3- Na+). In gaff s6 (S with four connected atoms) and
> sy (Special s6 in conjugated systems) are there.
the key point here is the vdW parameters for the sulfur atoms; but
they are all the same ;-)
parm99
S 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
SH 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
gaff:
s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
regards, Francois
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Received on Fri Jul 13 2012 - 09:30:02 PDT
