Re: question regarding interaction parameters

From: Victor Ovchinnikov (
Date: Thu Jan 24 2013 - 10:37:22 CST

The NBFIX section of the (CHARMM) parameter file might do the trick for
you: see, e.g.,

On Thu, 2013-01-24 at 18:52 +0300, subbarao kanchi wrote:
> Dear all,
> I want to change the L-J interaction in between two
> particular types of atoms in a system and do not want to disturb
> (change) L-J interaction between others and these two types of atoms.
> I do not know how change combination rule or proving the epsilon and
> sigma in parameter file for two particular atom types separately.
> It will be great full if any body suggest that whether it
> is possible or not and the way how to achieve this.
> Regards,
> subbarao kanchi.

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:55 CST