[AMBER] Restarting pH-REMD simulations after abnormal termination

From: Eric Lang <eric.lang.bristol.ac.uk>
Date: Thu, 12 Oct 2017 13:55:28 +0000

Dear Amber users,

I was running a 100 ns pH-REMD simulation when the communication with one of the GPU node stopped and the simulation crashed before the end.

I would like to restart my simulation.

Based on the time stamp the cpin files seem to have been written at the same time as my restart file (which I set up to be written every 1 ns).

Is it a general behaviour for the cpin files to be written at the same frequency as the restart files? If so I guess I can safely restart my simulations from the last restarted files.

I believe the cpout files are written much more often, could you please let me know the frequency at which they are written? is it the number of protonation change attempts?

Is there a way in cphstats to select the number of steps we want to use in a cpout file for analysis? Or if I want to do it should I manually edit my cpout files?

Many thanks in advance for your help,


Eric Lang
BrisSynBio Postdoctoral Research Associate Modelling
Centre for Computational Chemistry
School of Chemistry - University of Bristol
Bristol BS8 1TS - United Kingdom
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Received on Thu Oct 12 2017 - 07:00:01 PDT
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