[gmx-users] Using Non-bonded interaction

[라지브간디]

Dear Justin,
 
Thanks for your
reply.





 
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 =
3.83). 
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. 

-Justin