[gmx-users] simulation using tabulated dihedral potentials.
jalemkul at vt.edu
Mon Dec 9 14:18:55 CET 2013
On 12/9/13 8:09 AM, Chandan Choudhury wrote:
> On Mon, Dec 9, 2013 at 5:41 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:
>> Do your tabulated functions work on a toy system, like butane?
> No Mark. I didnot try with butane. The simulation stops when I incorporated
> tabulated dihedral potential.
Which is precisely why Mark is suggesting that you test something simple. If
the simulation runs using a normal potential, but fails with your tabulated
potential, that suggests quite strongly that your tabulated potential is not
sound. So you need to go back to something very simple that should have a very
obvious outcome and scrutinize its success or failure, then move on to something
slightly more complex, etc until it fails and you identify where the problem lies.
Justin A. Lemkul, Ph.D.
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
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