[gmx-users] Setting custom atoms in FF

Justin Lemkul jalemkul at vt.edu
Wed Apr 1 22:26:47 CEST 2015

On 4/1/15 4:24 PM, Alex wrote:
> That is the issue. I AM using -noparam, and x2top is reverting to an incorrect
> bond type. Which then sets off errors in grompp, because indeed it looks up the
> bond in ffbonded and sees nothing for the bond type just produced by x2top. As
> soon as I manually modify bond types in topology, the problem is solved.

The function type is read from the header of the .rtp.  If you want to change 
the way the force field works, modify that.  If you're mixing types, you're out 
of luck in terms of automation.



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


More information about the gromacs.org_gmx-users mailing list