| 10:37:54 AM PDT - Mon, Aug 1st 2016 |
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Thanks Niri.
Looking forward to have this in a forthcoming version. Your workaround is ok, but extremely expensive computation-wise, as it requires all the ES calculations to run twice.
For the time being I'll stick to a wrapper script for providing the MD part and NwChem will be used as the ESS engine providing energy, gradients and the necessary properties.
Cheers!
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