Ali Naqvi wrote:
Dear All,
I have a trajectory of 100ns and have been trying to analyze it using
dssp program. I guess this question also goes for other analysis
programs like g_rama, g_rdf and what not.
Since the trajectory is big, it takes hours to analyze with do_dssp..
infact 48 hours. I have been able to analyse only one set of 100ns and
have 7 more trajectories. Is it possible to get it running in parallel
to expedite the analysis? If so, which flags need to be appended?
The only Gromacs program that is MPI-aware is mdrun. Unless modify the source
code, then none of the other commands will run in parallel.
-Justin
Cordially,
Ali
--
========================================
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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