[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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