[gmx-users] how to get averaged coordinates for a residue in a time interval?
ddubov at ngs.ru
Fri Apr 2 09:10:08 CEST 2010
One more similar question:
How can I get (in the quickest way!) any form of the Lindemann parameter for rather big molecular crystal?
(I mean averaged relative fluctuations in the intermolecular distance)
> Well, you could also use g_rmsf with -b and -e, and a suitable index file...
> On Thu, Apr 1, 2010 at 6:18 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>> Wu Rongqin wrote:
>>> Dear all,
>>> How to get the averaged coordinates for a short time range say, 10 ps?
>>> which utility should be used?
>> g_traj to extract the coordinates, g_analyze to do averaging.
>>> r. q.
>> Justin A. Lemkul
>> Ph.D. Candidate
>> ICTAS Doctoral Scholar
>> MILES-IGERT Trainee
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
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> Tsjerk A. Wassenaar, Ph.D.
> post-doctoral researcher
> Molecular Dynamics Group
> Groningen Institute for Biomolecular Research and Biotechnology
> University of Groningen
> The Netherlands
Dmitri mailto:ddubov at ngs.ru
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