modified on 4 October 2011 at 14:09 ••• 5,443 views

Qmmm load

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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