you can run 1 simulation with smaller nstlim, and after it ends run another
starting from the restart file of the previous run.
On Tue, Dec 10, 2024 at 8:53 AM Pablo Galaz-Davison via AMBER <
amber.ambermd.org> wrote:
> Dear Amber Users,
>
> I am running multiple instances of long MD trajectories (planning to reach
> 20 us on each) to calculate certain timescales for the formation of
> clusters of contacts, as published recently on JCTC. My issue is that when
> I try to run sims with nstlim > 2000 E6 the calculation crashes at start. I
> read about a limit in the timesteps that Matias Machado suggested may be a
> limitation in platform rather than code. I just wanted to verify that this
> is indeed an issue and not a feature.
>
> I am aware that it is just about adding a few lines to my running script,
> so for me it is about knowing that there is not an issue with amber24 and
> long MDs.
> Also, I am using ff14SB for protein, TIP3P for solvent and GAFF for ligand
> + loaded params.
>
> Any help is appreciated,
> Kind regards,
> Pablo
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>
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Received on Tue Dec 10 2024 - 06:00:02 PST
