[gmx-users] I have questions for tabulated bonded potentials

[Justin Lemkul]

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
> topol.top?
>

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

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

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
http://mackerell.umaryland.edu/~jalemkul

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