modified on 6 February 2014 at 16:19 ••• 3,796 views

Release64:Qmmm rename

From NWChem

Revision as of 16:19, 6 February 2014 by Marat (Talk | contribs)
Jump to: navigation, search

rename <filename>

This directive is allows to rename atoms in the QM region, based on the external file which specifies desired name( (1st column) and its PDB index (2nd column). The file is assumed to be located in the current run directory.