[gmx-users] How to extend the force field by polariation parameters

Zuzana Benkova Zuzana.Benkova at savba.sk
Fri Apr 10 02:12:14 CEST 2020


Dear GROMACS users,

I am trying to extend the CHARMM force field of graphene by polarization of carbon atoms. I need  to use the rigid rod dipole model, with a dipole on each
carbon atom, with length of 0.7 A° combined with a charge of 0.1 e, which yields a polarization of 0.910 A°^3 (GRAPPA). 

Can you suggest me some literature where I can get some idea how to do it? In GROMACS manual, I have found Chapter  4.4. related to the polarization but it contains only information on  simple polarization, water polarization and Thole polarization and doesn't provide some hint how to extend a given force field.

Thank you for your answer in advance.

Greetings

Zuzana


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