[gmx-users] Doubt in specifying combination rule

Mark Abraham mark.j.abraham at gmail.com
Wed Mar 21 15:08:05 CET 2018


Please don't spam the same question. If nobody knows the answer, maybe you
should think about a different question? I read this as "the documentation
says I can do what I want, so can I do what I want?"


On Wed, Mar 21, 2018 at 3:02 PM Apramita Chand <apramita.chand at gmail.com>

> Dear GROMACS users,
>  I want to use the geometric mean of both sigma (sigma i sigmaj)and
> epsilon(epsilon i epsilon j) as a combination rule in my simulation.
> According to the combination rules in the manual, the combination 3
> incorporates Vii=sigma and Wii= epsilon along with geometric mean of Ci(6)
> Cj(6) and Ci(12)Cj(12) terms.
> So can I use combination 3 in the [defaults] section of the forcefield.itp
> ?
> If not, how do I achieve this particular combination?
> Thanking you,
> Yours sincerely,
> Apramita
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