[gmx-users] query regarding center of mass removal
Justin Lemkul
jalemkul at vt.edu
Sat Jan 4 17:44:42 CET 2020
On 1/4/20 1:38 AM, Snehasis Chatterjee wrote:
> Thank you Prof. Lemkul for your kind reply. In mdp file, I will set
> comm_grps to "system". But in tc-grps, can I couple capsid with Ca2+ ions?
> 240 Ca2+ ions are non-covalently attached with the capsid and have
> important role in maintaining capsid stability.
>
> I am also planing to run another set of simulation, where RNA is
> non-covalently attached with the capsid. In tc-grps, I can couple capsid,
> RNA and Ca2+ ions together. I am looking forward for your reply.
Generally solute and solvent are coupled separately, however you define
what the solute is.
-Justin
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Justin A. Lemkul, Ph.D.
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