On Wed, Mar 24, 2021, Renato Araujo wrote:
>Beyond that, one would need more information to help with debugging. Is
>this happening in the middle of a long simulation, or right at the
>beginning?
>
>It happens at the beginning of the simulation, between 10 and 20ns.
That helps some, but look at the error: does it happen at very early step,
i.e. within the first 10 steps? You may need to run a short trajectory
with ntpr=1 to get this information.
Also, be sure that you have applied all updates: in particular, not applying
update.8 may lead to instabilities if you are using the ff19SB force field.
...good luck....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 24 2021 - 08:30:02 PDT
