[gmx-users] error g_wham

Justin Lemkul jalemkul at vt.edu
Sat Feb 8 05:30:55 CET 2014

On 2/7/14, 11:12 PM, Arunima Shilpi wrote:
> Dear Sir
> I followed the tutorial to calculate protein-ligand PMF. I generated the
> files as generated tpr-files.dat and pull-files dat using the following
> command.
> cat umbrella0.tpr umbrella1.tpr umbrella2.tpr umbrella3.tpr umbrella4.tpr
> umbrella5.tpr umbrella6.tpr umbrella7.tpr umbrella8.tpr umbrella9.tpr
> umbrella10.tpr > tpr-files.dat
> cat pullf-umbrella0.xvg pullf-umbrella1.xvg pullf-umbrella2.xvg
> pullf-umbrella3.xvg pullf-umbrella4.xvg pullf-umbrella5.xvg
> pullf-umbrella6.xvg pullf-umbrella7.xvg pullf-umbrella8.xvg
> pullf-umbrella9.xvg pullf-umbrella10.xvg > pull-files.dat
> But on running it shows the options in the help files and immediately
> gives Segmentation
> fault (core dumped).
> I had query as to whether any fault in the input files.

Yes, the input files are wrong.  You don't concatenate the .tpr and .xvg files. 
  Go over the tutorial again - the .dat files simply contain a list of file 
names, not the content of the files themselves.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

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


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