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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Received on Tue Dec 10 2024 - 06:00:02 PST
