<P>
Dear list,<BR>
<BR>
The OPLS parameter for S in DMSO is zigma 0.395 and epsilon 3.56 A <BR>
( JACS 1996, 118, 4175-4180)<BR>
<BR>
But in the ffoplsaanb.itp (/gromacs/3.3.2-dp/share/gromacs/top) it is given as below:<BR>
---------------------------------------------------------------------<BR>
name bond_type mass charge ptype sigma epsilon<BR>
opls_124 S 16 32.06000 0.139 A 3.56000e-01 1.65268e+00 <BR>
----------------------------------------------------------------------<BR>
(a change in value of epsilon; 1.65268 instead of 3.56 A)<BR>
<BR>
Is this a mistake?<BR>
<BR>
<BR>
thanks in advance,<BR>
Jes<BR>
<BR>
<BR>
</P>
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