[gmx-users] Creating custom position restraints for a multi-chain protein

Justin Lemkul jalemkul at vt.edu
Wed Jul 1 00:01:45 CEST 2015

On 6/30/15 5:42 PM, Kolmus, Elizabeth K. wrote:
> Are there any plans to address this in future releases? I realize you already have enough work on your plate to last you for years, but I can't be the only person wanting to treat some portions of a multimeric molecule differently than others.

Anyone is welcome to submit a feature request on redmine.gromacs.org (or even 
better, help write the code!) but this would remain a very low priority for the 
dev team unless someone is really enthusiastic about it.  The tool is stated to 
be pretty much a uni-tasker, and there are several workarounds for multimeric 
systems (modify the .itp files that pdb2mgx writes, separate the coordinates and 
process them individually, clever use of awk, etc).



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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