Re: [AMBER] MM-GBSA error

From: Rui Chen <>
Date: Fri, 13 Dec 2019 20:49:26 -0700


I have a follow-up question. In order to run MM-GBSA, I removed all the
waters and ions, which made the system net charge not zero (-16.000). How
can I solve this problem? Looking forward to your reply.

Best regards,

On Thu, Dec 12, 2019 at 7:31 PM Rui Chen <> wrote:

> Hello,
> I am running MM-GBSA for the first time. I got a CalcError, please find
> the output file attached. I also attach the mdin file, it includes some
> parameters. The third file is a script file to run the calculation. All the
> waters, ions, glycans were stripped from these four topology files. Could
> you please help me solve the problem?
> Looking forward to hearing from you.
> Best regards,
> Rui
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Received on Fri Dec 13 2019 - 20:00:02 PST
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