From: Khoualdi Asma Feriel (asma.feriel.khoualdi_at_umontreal.ca)
Date: Sun Apr 19 2020 - 14:29:06 CDT
Dear all,
I have seen many solutions proposed for this error on mailing list - I used restart files for circumventing this problem earlier to continue equilibration steps and this worked. But the problem now is that I am trying to run the first "production" run (step7_production.inp) and when I use the restart files from last step 6.6_equilibration.inp, I still get only the step7 xst file with 0 steps and error persists.
Please guide me to how to solve this problem , knowing that I am running using NPT and don't want to change to NVT. I a still learning NAMD and have seen that margin increase should not affect my simulation, just the "performance", but I am not sure to which value it should be set/ how to determine best value that doesn't;t impede or affect my simulation.
Sincerely,
Asma Feriel
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