[gmx-users] Error DSSP Gromacs 5.0.4

Justin Lemkul 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
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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