[gmx-users] Re: density profile

Justin Lemkul jalemkul at vt.edu
Mon Apr 1 19:21:19 CEST 2013

On Mon, Apr 1, 2013 at 1:14 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:

> I think if you use checkpoint files, the program does not read either MDP,
> or GRO, or TOP, or anything except CPT.
I would have to check the code to be sure, but that is certainly not true
in the case of the .mdp file.  That is always read.  I want to say that the
coordinate file is required as well, though that would be an easy test
using grompp.  It should be easy to track the box vectors from the .edr
file to see what the initial value was, to see if it came from the .cpt or
.gro file.  Likely from the .cpt file.




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)


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