[gmx-users] Error DSSP Gromacs 5.0.4
jalemkul at vt.edu
Thu Nov 5 16:38:51 CET 2015
On 11/5/15 10:36 AM, Stefania Evoli wrote:
> Do you mean to use the command do_dssp and not do_dssp_mpi_d?
No GROMACS program outside of mdrun is MPI-aware, so there's no point in trying
to use "parallelized" analysis tools. Like Joao said, it's probably not your
problem, I'm just trying to make sure everything is sensible on a fundamental level.
> ‹Dr. Stefania Evoli
> Post-Doctoral Fellow
> King Abdullah University of Science and Technology
> Catalysis center - Bldg. 3, 4th floor, 4231WS18
> Thuwal, Kingdom of Saudi Arabia
> stefania.evoli at kaust.edu.sa
> On 11/5/15, 6:29 PM, "gromacs.org_gmx-users-bounces at maillist.sys.kth.se on
> behalf of Justin Lemkul"
> <gromacs.org_gmx-users-bounces at maillist.sys.kth.se on behalf of
> jalemkul at vt.edu> wrote:
>> Neither is necessary
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
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