Re: [AMBER] How to change charge value for 1 residue for MD simulation?

From: David A Case <david.case.rutgers.edu>
Date: Thu, 23 Apr 2020 08:51:52 -0400

On Thu, Apr 23, 2020, Devashish_Das wrote:
>
>For some calculations, I wish to change the charge values of 1 residue (Not
>all of that type) in an enzyme (Charges are from jaguar ESP). How to do
>that?

Use the "change" command in parmed. Fire up parmed and type "help
change" for quick instructions.

...good luck...dac


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Received on Thu Apr 23 2020 - 06:00:02 PDT
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