[gmx-users] g_wham error analysis hangs
jalemkul at vt.edu
Mon Aug 5 14:24:45 CEST 2013
On 8/5/13 8:21 AM, Magnus Andersson wrote:
>> What version of Gromacs are you using? How many data points do you have in the full set?
> Gromacs 4.6
> not sure what you mean by data points, but:
> dt = 0.002
> nsteps = 1000000
Not relevant, but the pull settings are (pull-nstfout and pull-nstxout).
> and total number of atoms in the system: 265,891
> # frames in g_wham = 30
This answers my question. Not a lot of points, so there's no reason it should
> What do you think?
I don't know of any g_wham-specific fixes that have taken place between 4.6 and
4.6.3, but upgrading is the first thing to try. Also note that there is no
benefit to compiling the whole set of tools with MPI support; only mdrun uses
MPI at present.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users