GROMACS version: 2018
GROMACS modification: No
I was wondering how intramolecular electrostatic interactions are treated as a default in gromacs, i.e. which interactions are excluded and which included by default? I am mostly concerned with small molecule in solvent MD simulations and extracting electrostatic forces of solvents with the solute’s functional groups, or between functional groups within different parts of the solute (parts which are far apart, i.e. 10 bonds or so).
Also, I’d be interested in any general recommendations how to treat such intramolecular electrostatics “properly”.
Thanks in advance for the advice.