[gmx-users] trajectory analysis
jalemkul at vt.edu
Fri Dec 16 22:27:55 CET 2016
On 12/15/16 11:05 AM, maria khan wrote:
> Dear gromacs users..
> I have the following questions.
> 1) ::how i analyse trajectory using VMD?
Consult the VMD documentation, tutorials, and mailing list.
> 2)::Trajectory analysis for overall protein structure stability??
Define "overall protein structure stability." This can mean a lot of different
> 3)::protein - ligand interaction i-e H-bonds and anyother interactions.??
gmx hbond calculates hydrogen bonds. Other analysis tools are listed in the
> 4)::trajectory analysis for free energy binding of protein and ligand??
This is not a mere task of analysis. You'll need to do a proper set of free
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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