Re: [AMBER] NaN VDWAALS Error During Minimization

From: Bill Ross <>
Date: Tue, 5 Jan 2021 20:01:06 -0800

That's a suggestion for devs to discuss among themselves, in case any
missed it. :-)


On 1/5/21 7:45 PM, Bill Ross wrote:
> The atom with max gradient is printed at each step. Maybe having the top
> two atoms would help, or any atom with a big diff from the rest should
> also be printed?
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Received on Tue Jan 05 2021 - 20:30:02 PST
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