| 10:01:26 AM PDT - Thu, May 1st 2014 |
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Hi Andy,
I think the reason that the forces/gradients on the BQ centers are not stored on the RTDB is that depending on the embedding model used QM/MM calculations can use very many BQ centers. Hence this data structure might be too big to conveniently dump it onto the RTDB. I would assume that this data is stored somewhere though and therefore there must be a way to get to it. Is there anything in particular you need this information for?
Best wishes, Huub
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