[gmx-users] entropy calculation
jalemkul at vt.edu
Wed Jul 17 14:09:38 CEST 2013
On 7/17/13 7:56 AM, pooja_gupta at nccs.res.in wrote:
> I used system (0) for g-covar.
Most likely, g_anaeig is running out of memory. Try using some subset of the
system, like the protein only or its backbone.
>> On 7/17/13 7:42 AM, pooja_gupta at nccs.res.in wrote:
>>> thanks for reply
>>> i am using Gromacs 4.5.5 version
>>> g_anaeig -v *.trr -entropy -s *.tpr -extr -f *.pdb -rmsf -3d -comp
>> What was the g_covar command used to generate the eigenvector .trr file?
>> group did you choose for analysis during g_covar?
>> 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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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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