modified on 21 June 2013 at 09:31 ••• 2,522 views

Release64:Qmmm xyz

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Latest revision as of 09:31, 21 June 2013

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.