[gmx-users] Missing terminal cap group

Justin Lemkul jalemkul at vt.edu
Mon Jul 6 13:38:12 CEST 2015

On 7/6/15 6:59 AM, anu chandra wrote:
> Dear Justin,
> Thanks for the reply. I just had a recheck of Gromacs Charmm36ff provided
> in Grocmacs website (
> http://www.gromacs.org/Downloads/User_contributions/Force_fields).
> Unfortunately ACE group is missing in the .rtp file and also, in the .n.tdb
> file. But, it is present in the Chramm27ff, which came with Gromacs package
> itself. The Charmm36ff provided by
> http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs also have the ACE
> group in the .rtp file. Is it okay if I replace the charmm36ff in
> gromacs/share/gromacs/top/ folder ( downloaded from
> http://www.gromacs.org/Downloads/User_contributions/Force_fields ) with the
> one from MacKerell lab?

Use the whole force field from our lab; don't piece together files from 
different places.  The tarball on the Downloads site (as the description says) 
is not actually CHARMM36; it is a hybrid of CHARMM22/CMAP for proteins and 
CHARMM36 for lipids.



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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