[gmx-users] About Box size

Mark Abraham Mark.Abraham at anu.edu.au
Sun Jul 29 09:27:51 CEST 2012

On 29/07/2012 5:11 PM, vidhya sankar wrote:
> Dear justin,
>                        Thank you for your previous reply.
>                              Is there  is any Thumb rule in setting  rcoulomb , rvdw  & rlist ?

Yes, use settings that have been proven to work with your forcefield, 
preferably those for which it was parametrized.

>   also is there is any relation between aforesaid parameters with  Box size

See manual regarding minimum image convention.

> When i set the above parameters what should be i Aware of ? to get good result in energy minimisation and Mdrun

Don't choose parameters arbitrarily. Tread paths that others have trod, 
unless/until you know why you can deviate.


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