[gmx-users] Buckingham instead of LJ.

karamyog singh karamyog.singh at gmail.com
Thu Jun 1 11:19:11 CEST 2006

 I request you to see section 5.3.3 . Under the [ atomtypes ] section
displayed over there I want to replace c6 and c12 by buckingham potential. I
want to replace O-O LJ interaction with O-O Buckingham interaction.

Just below that the manual shows [ nonbond_params ] where I think I can
change the function type from 1 to 2 to use Buckingham potential. However
that does not seem to work as the software takes LJ interaction parameters
from the [ atomtypes ] section itself. I got no change in my results when I
did that.

 Any idea as to what can be wrong?

On 6/1/06, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> karamyog singh wrote:
> > Is it not possible to use Buckingham potential instead of default LJ
> > potential for interaction between same atoms?
> Read the manual. Section 4.1 would be a good start.
> Mark
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