[gmx-users] pbc problem
jalemkul at vt.edu
Wed Jan 29 16:43:46 CET 2014
On 1/29/14, 9:13 AM, Atila Petrosian wrote:
> Dear Justin
> Thanks for your reply.
> To obtain modified trajectory and then comparing with original trajectory,
> I do not know exactly which of none, mol, res, atom, nojump, cluster or
> whole is appropriate for me.
In a simple case like this, many of the options may produce equivalent outcomes.
Explore the list archive a bit, because periodicity is discussed frequently.
and play around with trjconv - nothing supplants a bit of trial and error
sometimes, especially with a Swiss army knife program like trjconv.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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