[gmx-users] position restraint

Justin Lemkul jalemkul at vt.edu
Thu Aug 22 13:19:28 CEST 2013

On 8/22/13 7:13 AM, Shima Arasteh wrote:
> yes, but there was only a typing mistake in my earlier email.

Always copy and paste; don't re-type.

> The error I get still exists when I use the correct itp file:
> First made an .itp file of the ion: ion_posre.itp
> Then added these line to top file:
> #include "./charmm36-modified.ff/ions.itp"
> #ifdef POSRES_ION
> #include "ion_posre.itp"
> #endif
> And added the line to mdp file
> define         = -DPOSRES_ION

Position restraints must be placed within the [moleculetype] to which they 
correspond.  Right now, you're declaring a force field and then saying you want 
to restrain an ion that does not exist because it hasn't been introduced in the 




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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