VMD-L Mailing List

From: Sefcikova, Jana (j.sefcikova_at_northeastern.edu)
Date: Tue Apr 30 2024 - 12:58:34 CDT

Hi,

Is it possible to restart calculations (either in Minimization or MD simulation step of QwikMD) from the last step? If so, HOW?

I am running QwikMD on a university computer cluster with assigned/limited time and processors allocation. The cluster administrators assigned to my account 24 hours and 28 processors, which is not enough to finish either 500000-steps minimization or 500000-steps MD simulation. After 24 hours, my jobs are terminated including VMD.

Thanks,
Jana