[gmx-users] Snapshot taken under certain condition

Justin A. Lemkul jalemkul at vt.edu
Tue Oct 6 23:37:58 CEST 2009

Arik Cohen wrote:
> Dear users,
> Is there a way(in the mdp file) to take a snapshot of only the C-alpha 
> atoms along a trajectory if certain condition are met(tested every time 
> a snapshot needs to be taken) ?

No, but you could probably script it after the trajectory is run, using whatever 
analysis tool is appropriate to evaluate your condition, then trjconv to dump 
out the appropriate frame.


> Thanks
> Arik
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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