[gmx-users] many charges within one atom

[Rolf Erwin Isele-Holder]

Hi everybody,

I'm trying to run simulations with a charge distribution within one single atom. Is there a way to create a molecule, in which every atom has a charge distribution - more charge points at one atom.

Is it possible to run a simulation in a polarizable electric continuum in stead of simulating the molecules of  the solvent?


Regards, Rolf