[gmx-users] Re: general question about molecule.rtp and pdb2gmx

Justin Lemkul 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.
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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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