Boundary Adjustments (ii) Deletion of first neutral charge group
L2 - Exclude charges on all atoms in the neutral group containing M1
- Maintains correct MM charge
- leading error is the missing dipole moment of the first charge group
- Generally reliable
- free from artefacts arising from close contacts
- Limitations
- only applicable in neutral group case (e.g. AMBER, CHARMM)
- neutral groups are highly forcefield dependent
- problematic if a charge group needs to be split
- Application
use coupling=L2 with groups = { … }