Re: difference between numsteps and run in step4_equilibration.inp

From: Giacomo Fiorin (
Date: Thu Apr 02 2020 - 15:56:37 CDT

That looks inconsistent indeed. Can you reach out to the CHARMM-GUI devs
to clarify?

On Thu, Apr 2, 2020 at 4:21 PM soodabeh ghaffari <>

> Dear all,
> I generated namd files in charmm-gui. At the end of
> step4_equilibration.inp file,
> There are both numsteps and run. I am not sure which one shows the number
> of steps of equilibration. I attached the file.
> Thank you
> Soodabeh

Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Research collaborator, National Institutes of Health, Bethesda, MD

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