modified on 21 June 2013 at 09:31 ••• 2,376 views

Release64:Qmmm xyz

From NWChem

Jump to: navigation, search
xyz   [filename1]  [filename2]  [filename3]

This directive triggers generation for numbered xyz files during QM/MM optimization. Files are saved into the permanent directory in the following form

system_nnn_kkk.xyz

where nnn is a optimization cycle number and kkk is the iteration counter. No xyz output will be performed for solvent region.