[gmx-users] Epsilon in ffoplsaanb.itp

[David van der Spoel]

JMandumpal wrote:
> 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)
> 

the unit of epsilon is kJ/mol. In the original paper you will find it in 
kcal/mol.


> Is this a mistake?
> 
> 
> thanks in advance,
> Jes
> 
> 
> 
> 
> JS RED
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se