On 5/7/20 8:41 AM, Paolo Costa wrote:
Dear Justin,

thanks a lot for your valuable information.
The system (Keggin anion, POM) I am trying to simulate is almost identical
to the one already studied in literature (doi: 10.1021/jp077098p).
In the SI of this work, the authors stated "*Keggin anions are treated as
rigid particles thus keeping constant the distances between the different
metal and oxygen atom".*
That means they did not parametrize the bonded interactions for such
molecule, isn't?

That sounds to me like all interatomic distances were fixed via constraints, but you should contact the corresponding author to be sure, and ask for example inputs.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129


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