Reported by oliver on 8 Jul 38772745 20:26 UTC
BALLView should provide a more detailed control of the molecular mechanics
force fields. In particular the following features were desirable: (a) toggling
individual force field components (e.g. disabling electrostatics), (b) inspection of
force field parameters, (c) rule-based type/charge assignments, (d) improved debugging
of parameter assignments (e.g. through a list of missing parameters, missing type names etc.)
Reported by oliver on 8 Jul 38772745 20:26 UTC BALLView should provide a more detailed control of the molecular mechanics force fields. In particular the following features were desirable: (a) toggling individual force field components (e.g. disabling electrostatics), (b) inspection of force field parameters, (c) rule-based type/charge assignments, (d) improved debugging of parameter assignments (e.g. through a list of missing parameters, missing type names etc.)