[gmx-users] Re: general question about molecule.rtp and pdb2gmx
jalemkul at vt.edu
Tue Aug 27 22:28:13 CEST 2013
On 8/27/13 4:25 PM, Valentina wrote:
> Yes - own parameters. Just thought gen-pairs in [ defaults ] should prevent
> this output.
No, that's not how gen-pairs works. There are many excellent explanations of
how it works in the list archive, but suffice it to say it does not affect the
appearance of pairs, instead it affects what parameters are applied (either
looked up or generated).
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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