modified on 4 October 2011 at 14:08 ••• 6,262 views

Qmmm bq zone

From NWChem

Jump to: navigation, search
bqzone <double precision default 9.0d0>

This directive defines the radius of the zone (in angstroms) around the quantum region where classical residues/segments will be allowed to interact with quantum region both electrostatically and through Van der Waals interactions. It should be noted that classical atoms interacting with quantum region via bonded interactions are always included (this is true even if bqzone is set to 0). In addition, even if one atom of a given charged group is in the bqzone (residues are typically treated as one charged group) then the whole group will be included.