Molecular Mechanics from BALLView

Open anhi opened this issue 10 years ago • 2 comments

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.)

Feb 19 '15 23:02 anhi

Commented by admin on 29 Dec 38772745 11:06 UTC (c) and (d) have been fixed in 1.2, (a) and (b) still pending.

Feb 20 '15 04:02 anhi

Commented by akdehof on 26 Sep 40936066 14:55 UTC Deferred to 1.4.1

Feb 20 '15 04:02 anhi