[gmx-users] regarding Lorentz-Berthelot mixing rules

[David van der Spoel]

On 14/04/16 13:04, deepak bapat wrote:
> Dear gmx-users,
>
> Is it possible to use customized Lorentz-Berthelot rules? In one of the
> research articles i found that LB factors were modified by multiplying by a
> constant value.
>
> How can i incorporate such changes in my mdp file?
You can generate a complete matrix of nonbonded force parameters. Check 
the manual.

>
>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se