[gmx-users] using nopbc is not equal to using pbc with big box dimensions

Mark Abraham mark.j.abraham at gmail.com
Tue Dec 3 00:08:09 CET 2013


We could guess, or maybe you could share what was in your two .mdp files
and how they differ ;-) E.g. report the diff here and upload the originals
to an online file-sharing service and link them.


On Mon, Dec 2, 2013 at 11:46 PM, Golshan Hejazi <golshan.hejazi at yahoo.com>wrote:

> Hello,
> I would like to compute the energy of a system in vacuum. For this I first
> computed energy by using nopbc and putting rculomb=rvdw=0 ...
> Then I computed the energy using pbc with a big box dimension (periodic
> images are separated by a length more than cutoff )... this means that
> periodic images dont interact ... results are different ... but which one
> is correct?
> Can you help me to understand this better
> G.
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