[gmx-users] About Box size
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.
More information about the gromacs.org_gmx-users