[gmx-users] Epsilon in ffoplsaanb.itp

JMandumpal jesbman at rediffmail.com
Fri Apr 11 13:35:11 CEST 2008

Dear list,

The OPLS parameter for S in DMSO is zigma  0.395  and epsilon 3.56 A 
( JACS 1996, 118, 4175-4180)

But in the ffoplsaanb.itp (/gromacs/3.3.2-dp/share/gromacs/top) it is given as below:
name     bond_type    mass    charge   ptype  sigma      epsilon
opls_124   S   16  32.06000  0.139       A    3.56000e-01  1.65268e+00 
(a change in value of epsilon; 1.65268 instead of 3.56 A)

Is this a mistake?

thanks in advance,

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