[gmx-users] Problems about sigma & epsilon to C6 & C12 LJ-parameters conversion

[David van der Spoel]

james zhang wrote:
> I used rule 3 for ffopls rule 1 for ffgmx.
> 
please read the manual.these combination rules are not equivalent.

there is also combination rule 2, see 5.3.3
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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