Hi Ameni,
Can you confirm your setup works as expected for regular MD? In principle it should work with adaptive solvent QM/MM simulations.
All the best,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
On Jun 26, 2025, at 9:20 AM, Ameni BEN ABDELJAOUED via AMBER <amber.ambermd.org> wrote:
Dear Amber developers and users,
I’m currently running adaptive solvent QM/MM simulations within an umbrella sampling protocol. Despite specifying the DUMPAVE file, it is not being generated. As a result, I’m forced to write the trajectory at every frame in order to extract the necessary data afterward.
This approach is not optimal, especially given my limited storage capacity.
Is this expected behavior? Are there more efficient alternatives to avoid writing full trajectories at every step?
Thank you in advance for your help.
Best regards,
Ameni B.A
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Received on Thu Jun 26 2025 - 11:00:02 PDT
