[gmx-users] Setting custom atoms in FF
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
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