[gmx-users] LJ combination

[David van der Spoel]

이선주 wrote:
> Dear Gromacs people
>  
> I am trying to use different combination rules for LJ interaction of 
> certain pair of atoms.
> For that I was testing if the two different combination rule resulted in 
> the same potential energy.
> However, the potential energy calculated by combining C(12) and C(6) and 
> that by combining sigma and epsilon was different.
> Is it normal or might I have made mistake?

use gmxdump -s to check the parameters in your tpr file. these are the
ones mdrun uses.
>  
> Thanks in advance
> Sunjoo
> 
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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