jalemkul at vt.edu
Sun Dec 1 16:12:43 CET 2013
On 12/1/13 9:45 AM, Mahboobeh Eslami wrote:
> Hi Dear Gmx Users
> what is the different between gen_seed= -1 and gen_seed=173529?
From the manual:
"when gen-seed is set to -1, the seed is calculated from the process ID number."
The other is just a default value that has no particular significance. Some
people like to keep record of what the random seed was, hence setting a specific
value. With -1, you don't control what the value is, though whatever number was
used should be written to mdout.mdp.
> what is the best for NVTequilibration?
There is no "best." Any random number will do.
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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