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.
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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