[gmx-users] fatal error in gromacs
jalemkul at vt.edu
Fri Oct 17 21:52:23 CEST 2014
On 10/17/14 6:36 AM, Yaser Hosseini wrote:
> hi gromacs users
> when i want to run pdb2gmx command i got a fatal error that said :
> the residue from MN has lost.
> and i used all of force feild but i got this error how can i fix it and
> which one of force feild coomand can i use??
Mn is probably not supported by default in most force fields, but I know
parameters exist that are compatible with AMBER force fields. You'll have to
add a residue in the .rtp file and nonbonded parameters in ffnonbonded.itp.
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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