[gmx-users] about intermolecular interactions

Manik Mayur manik.mayur at gmail.com
Thu Sep 17 18:07:24 CEST 2009

2009/9/16 wuxiao <xiaowu759 at hotmail.com>

>  Dear GMXers,
>   For long time, I have had a puzzle: while the top file generally describe
> interactions in a molecule, intermolecular interactions are not explicitly
> in the top file. How are these intermolecular interactions described in
> GROMACS? Thanks a lot for any reply.

The interatomic interactions are described in the forcefield files. And the
force field is included in the top file using #include directive.
Look for #include <ffXXX.itp>  in your top file, where ffXXX.itp is the
force field file.

>   Chaofu Wu, Dr.
> ------------------------------
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Manik Mayur
Graduate student
Microfluidics Lab
Dept. of Mechanical Engg.
IIT Kharagpur
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