On 10/30/13 9:31 AM, fantasticqhl wrote:
Dear All,
I want to do the single point calculations for my systems with gromacs, I
used the method mentioned on the gmx's website.
mdrun -s sp.tpr -rerun configuration.pdb.
However, I have some questions on how to generate the tpr file for single
point calculation. It didn't work if I used a mdp files of minimization to
generate the tpr file. It worked if I used a mdp files of md in vacuum, but
the energies were much higher than those reported by the 0-step
minimization. I guess that there might be some problem.
Maybe this?
http://redmine.gromacs.org/issues/1341
Could some one give me some suggestion on the mdp file for this kind of
single point callculations? Thanks very much!
It would help if you posted the .mdp file(s) that you're using.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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