[AMBER] On deprotonated Tyr

From: David Sáez <davidsaez.udec.cl>
Date: Mon, 2 Dec 2019 01:39:54 -0300

Dear Amber community,

I need to run a simulation involving a deprotonated Tyr residue.

I saw earlier posts suggesting the use of ChangeProtState (as a side note,
Google now thinks I am having prostate-related issues) and I successfully
modified the topology file. The difficulties appear running QM/MM
calculations, because the dummy atom created by Parmed is still present and
turns the deprotonated Tyr into a neutral one.

Anyway, I was just passing by to see if someone know something about a
topology for this atypical residue.


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Received on Sun Dec 01 2019 - 21:00:01 PST
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