[gmx-users] question about modifying the force field

David van der Spoel spoel at xray.bmc.uu.se
Fri Aug 7 17:22:44 CEST 2009

Cenfeng Fu wrote:
> Hi,
> I want to add an extra item to the nonbonded force field to identify the 
> pi-pi interaction between the heterocycles which may present in 
> proteins. To implement this, which of the code files should I modify? 
> Thanks.

This is more a developer question.

How is the interaction defined? You can most likely define virtual sites 
on the ring systems, and use a tabulated bonded interaction between 
them, In this case you don't have to change any code.
> Best regards!
> Cenfeng Fu
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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