[gmx-users] regarding Lorentz-Berthelot mixing rules
mark.j.abraham at gmail.com
Thu Apr 14 14:04:45 CEST 2016
On Thu, Apr 14, 2016 at 1:05 PM deepak bapat <dubapat at gmail.com> wrote:
> Dear gmx-users,
> Is it possible to use customized Lorentz-Berthelot rules?
Not in so many words.
> In one of the
> research articles i found that LB factors were modified by multiplying by a
> constant value.
You can do such things by manipulating the parameters that go into the
rule, but you can't change the implementation of the rule in the code.
> How can i incorporate such changes in my mdp file?
You can't - only in the force-field and/or molecule descriptions.
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