HI all - we’ve just released new versions of the fix bond/break and fix bond/create
commands, that allow for adding/deleting inferred angles, dihedrals, impropers when
bonds are created/broken.
Tim Sirk and I are planning to add new options to allow these commands
to become more powerful. E.g. allow the user to specify more detailed
criteria for when to break or create bonds, angles, etc, or changing the state
of the system after such an event occurs. E.g. changing atom types,
templates for which 3- and 4-body interactions are induced, changing charges,
etc.
If you have input as to options you think would be useful, reply
to this email, or send directly to myself or Tim (tsirk at vt.edu).
Thanks,
Steve