Prof David
I use the ff14SB force field And yes, I applied the updates
Em seg., 29 de mar. de 2021 às 13:36, David A Case <david.case.rutgers.edu>
escreveu:
> 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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--
Prof Dr Renato Costa
Instituto Federal do Pará - IFPA
Grupo de Modelagem Molecular - UFPA
Tel.+55 91 985484622
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Received on Mon Mar 29 2021 - 10:30:02 PDT
