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

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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