[gmx-users] How to add user-specific force field parameters in Gromacs?

chuanjiewu at 126.com chuanjiewu at 126.com
Sun May 29 09:37:37 CEST 2005

Hi, my friends,

In our work of computer-aided drug design, we are to develop the inhibitor-spcific force field parameters in our binding free energy calculations. We can develop force field parameters with the functionals of AMBER, CHARMM, CFF, and that of our own force field TEAM (a fragment based force field with the functional similar to COMPASS and CFF). 

We wonder how many ways in GROMACS povided for introducing the newly developed force field parameters? And how to do them? What files are involved in the editing?

Thanks a lot for advance!

Best wishes,

Chuanjie Wu

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