[gmx-users] Tables for user-defined potentials

[Justin Lemkul]

On 1/18/14, 7:56 PM, rankinb wrote:
> What are the formatting requirements for tables to be used as user-defined
> potentials?  I found the example tables, but cannot find the details in the
> manual.  It would be useful to have the requirements so I can save the
> tables in the correct format when generated.  Otherwise, does anyone have
> any ideas as to how to easily generate the tables in the right format?
>

Full descriptions and example code for generating tables are at 
http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials.

-Justin

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Justin A. Lemkul, Ph.D.
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

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