[gmx-users] I have questions for tabulated bonded potentials
jalemkul at vt.edu
Wed Aug 31 02:19:35 CEST 2016
On 8/30/16 8:11 PM, Chang Woon Jang wrote:
> Dear Gromacs Users,
> From the above question, I think that I need to specify the each
> bonded interaction in topol.top file. Am I right?
> For example,
> [ bond ]
> 1 1 2 table_b1.xvg
> 2 2 3 table_b2.xvg
> 3 3 4 table_b3.xvg
> Is this right format if I have several tabulated potential files in
No. Consult Table 5.5 - the function type is 8 (or 9, depending on whether you
need to generate exclusions) and the table number is supplied as one of the
parameters. See also section 4.2.14.
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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