On 4/10/20 6:44 PM, Zuzana Benkova wrote:
Dear Justin,
thank you for your answer.
As I noticed, there is a model of Drude oscillators (shells) used in GROMACS to
represent the polarization of atoms. However, there exists model of rigid rod
dipole moment which, instead of oscillating
Dear Justin,
thank you for your answer.
As I noticed, there is a model of Drude oscillators (shells) used in GROMACS to
represent the polarization of atoms. However, there exists model of rigid rod
dipole moment which, instead of oscillating distance between the core nucleus
and the auxiliary
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).
