QMD Properties


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Just Got Here
7:04:25 AM PDT - Tue, Jul 12th 2016
Dear All

Is there a way to evaluate the properties at each step (or at a given number of steps) of a Ab-Initio MD? For CPMD we can use the DPLOT sub-group to punch cube files at certain steps, but I would like to punch an NBOFILE in a BO-MD simulation.

Thanks in advance,