On 5/7/20 8:47 AM, Paolo Costa wrote:
Dear Justin,
I thought too.
In case, could you please indicate me how I can constrain the interatomic
distance of a desired molecule, in such case the POM molecule?
Define [constraints] in the topology for all relevant interatomic distances.
-Justin
Thanks a lot.
Paolo
Il giorno gio 7 mag 2020 alle ore 14:44 Justin Lemkul <jalem...@vt.edu> ha
scritto:
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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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
http://www.thelemkullab.com
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