modified on 4 October 2011 at 14:09 ••• 2,122 views

Qmmm load

From NWChem

Jump to: navigation, search
load  < esp > [<filename>]

This directive instructs to load external file (located in permanent directory) containing esp charges for QM region. If filename is not provided it will be constructed from the name of the restart file by replacing ".rst" suffix with ".esp". Note that file containing esp charges is always generated whenever esp charge calculation is performed