[gmx-users] gromos43a1p-4.5.1.tgz can alos used for TPO and SEP

Justin Lemkul jalemkul at vt.edu
Wed Feb 3 12:05:43 CET 2016

On 2/3/16 2:40 AM, Mehreen Jan wrote:
> repected sir !
> i also used the following forefield but it did not work. same error residue TPO is not found in residues topology database
> gromos43a1p-4.5.1.tgz
> Force field files for Gromos96 43a1p, re-formatted to be compatible with newer versions of Gromacs (4.0 and beyond). This particular archive organizes the files such that they are compatible with version 4.5.x. Please note that the parameters are unmodified relative to what was contributed by Graham Smith. I take no credit for these parameters; I just made the files compatible with the current version of Gromacs. This version includes files that were missing in the previous tarball.

The force field works.  You're probably just picking the wrong one from the list 
provided by pdb2gmx.  Remember that if you're adding a new force field it must 
either be in $GMXLIB or the working directory.

If you are still unable to make this work, please provide (copy and paste) the 
full screen output from pdb2gmx, including your command line and all your 
selections (not just the error message).



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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