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: "...you could try some ReaxFF
runs to see what happens." Doing that may also help in debugging if there
is a real problem.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 29 2021 - 19:00:02 PST
