[gmx-users] MD simullations with Morse potential

[Justin Lemkul]

On 4/25/14, 5:37 PM, fantasticqhl wrote:
> Dear Justin,
>
> Thanks very much for your reply!
>
>
> I guess the use of the Parrinello-Rahman barostat should not be a problem
> because the optimization ran successfully if I turned off the morse
> potential. Actually, I have already done the nvt optimization without morse
> potential before I moved to npt optimization with morse potential,  the
> error was the same for nvt with morse potential. I just do not know why the
> morse potential was not working. Do you have some other ideas which may
> result in the problem? Thanks very much!
>

Well, Morse potentials aren't the functional form with which any of the 
biomolecular force fields in Gromacs were parametrized, so either (1) there's a 
bug that needs to be fixed or (2) you're doing something incompatible and the 
model physics is breaking down.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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