[gmx-users] topology error.
jalemkul at vt.edu
Thu Aug 4 13:53:56 CEST 2016
On 8/4/16 7:50 AM, kalai sivam wrote:
> dear gromacs user,
> i got only Ryckaert-Bell. types. error.
> *ERROR 2 [file topol.top, line 182]: No default Ryckaert-Bell. types*
> similarly 10 errors
> no idea to solve the problem.
You are specifying an interaction for which the force field does not have
> please..... say basic suggestion.....
> what are the basic parameters should be followed ..???
Either use a force field that can describe the molecule(s) of interest, or you
will have to parametrize the missing interaction(s) yourself. This requires
careful study of the force field literature and typically a fair amount of QM
calculations to get force constants, potential energy profiles, and charge
distributions assigned correctly. Unfortunately, there's nothing "basic" about
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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