[gmx-users] Re: density profile
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540)
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