[gmx-users] g_hydorder error

Justin Lemkul jalemkul at vt.edu
Mon Aug 26 14:34:53 CEST 2013

On 8/26/13 8:27 AM, Nidhi Katyal wrote:
> Dear all,
> I am using following command in gromacs version 4.5.5:
> g_hydorder -f *.xtc -s *.tpr -n *.ndx -o file1.xpm file2.xpm
> But getting following error:
> Internal error in pbc_dx, set_pbc has not been called
> In my mdp file, I have set pbc to xyz
> I have searched the archive and found that similar issue was raised earlier
> in the past and was filed as a bug. I have seen bugzilla and found the
> status to be closed.
> Please help me resolve the problem. Any help is appreciated

Upgrade to 4.6.3 and try again.



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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