On Mon, Mar 29, 2021, Renato Araujo wrote:
>
>Note: This happens with only one complex (liganate-protein) in three other
>complexes, this does not occur. The same protocol is used for everyone.
Look for things that a different with the ligand that fails. Run a
simulation that stops right before the crash, and examine the structure that
you have, both visually, and with the "checkstructure" action of cpptraj.
>> 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.
I don't remember that you have answered this question, or even indicated what
force fields you are using.
....dac
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Received on Mon Mar 29 2021 - 10:00:02 PDT
