[gmx-users] Info regarding restrained minimization, equilibration & production

Justin Lemkul jalemkul at vt.edu
Thu May 7 14:44:03 CEST 2020

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.
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