modified on 4 October 2011 at 13:01 ••• 1,775 views

Development:Qmmm xyz

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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.