Re: [AMBER] 【Error on testing benz_water_md.reaxff and openMPI】

From: David A Case <>
Date: Wed, 29 Dec 2021 21:43:09 -0500

On Wed, Dec 29, 2021, David Case wrote:

>>Can these errors be ignored? I really want to use Reaxff to simulate the
>>bond forming and breaking between two small molecules. Additionally, can
>>you give me some advice on how to analyze and visualize the results of
>>Reaxff MD?
>You probably want to pay attention to the ReaxFF test error above, although
>you could try.

Sorry: I left out the end of the sentence: " could try some ReaxFF
runs to see what happens." Doing that may also help in debugging if there
is a real problem.


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Received on Wed Dec 29 2021 - 19:00:02 PST
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