[gmx-users] regarding Lorentz-Berthelot mixing rules

[Mark Abraham]

Hi,

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.

Mark


>
>
>
> --
> Deepak
> --
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