Re: [AMBER] How to proceed if system charge is non-zero and non-integral

From: David A Case <>
Date: Thu, 10 Dec 2020 08:21:58 -0500

On Thu, Dec 10, 2020, Amit Sharma (Asstt. Prof., MCARS) wrote:
>Protein (solvated) that I am planning to simulate contains a chromophore in
>it. Total charge on the system in this case is -5.844897

A likely culprit is in the chromophore charges: do they add up to an
integer? If not, you will need to look again at how you generated
charges there.


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Received on Thu Dec 10 2020 - 05:30:02 PST
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