[gmx-users] Using Non-bonded interaction

라지브간디 rajiv at kaist.ac.kr
Fri May 30 04:40:14 CEST 2014

Dear Justin,
Thanks for your

I am not mixing up the parameter here. 
What i am trying to do here
In order to reproduce the dipole moments of the CO, I have to
follow up the specific charges and non-bonded interaction values specified in
literature in CHARMM format ( For C atom, charge -0.75, ϵ=0.0262
& σ = 3.83) ( For O atom, charge -0.85, ϵ=0.0262 & σ =
Could you tell how it can be done? If i cant use them in
gromos43a1 ff, possible to use in charmm27 provided by gromacs package? or it
does need any conversion to use in gromacs-charmm27 ff?


Thanks for you answer.

Message: 2 
Date: Thu, 29 May 2014 08:22:10 -0400 
From: Justin Lemkul <jalemkul at vt.edu> 
To: gmx-users at gromacs.org 
Subject: Re: [gmx-users] Using Non-bonded interaction 
Message-ID: <53872672.5070305 at vt.edu> 
Content-Type: text/plain; charset=UTF-8; format=flowed 

On 5/29/14, 4:23 AM, ????? wrote: 
> Anyone tell me how do I use the charmm non-bonded interaction value (epsilon kcal/mol and sigma A from literature) in gromos43a1 format??? 

You don't. You can't use the parameters of one force field (CHARMM) within 
another (Gromos96 43A1). It is fundamentally unsound to try to mix and match 
force fields. 


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