[AMBER] Restarting PMEMD calculation after server shutdown

From: Saaz Sakrikar <saazssjp.gmail.com>
Date: Thu, 2 Aug 2012 16:37:15 +0530

I have faced a recurring problem when trying to do a pmemd simulation on my
server. It is a long calculation (nstlim = 15 million)

The server has many shutdowns and thrice the calculation has been stopped
in the middle of the run. Is it possible to resart it from where it left
off and not from scratch? Or is that only for Sander calculations?
I have saved mdcrd and rst files from these attempts.

AMBER mailing list
Received on Thu Aug 02 2012 - 04:30:05 PDT
Custom Search