Re: [AMBER] Deprotonated serine residue.

From: FyD <>
Date: Wed, 26 Oct 2016 10:27:42 +0200

Dear Dading Huang,

> I want to simulate a protein that contains a deprotonated serine residue.

you could create your own force field - residue...


and use

You will likely have to create a new atom type for that O(-) oxygen.

then once you got the QM data re-run PyRED using the Re_Fit job to
generate/update the FF.

regards, Francois

           F.-Y. Dupradeau

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Received on Wed Oct 26 2016 - 01:30:02 PDT
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