Comments on 'restart' simulation

From: Pijush Ghosh (
Date: Thu Oct 12 2006 - 16:33:10 CDT

I think somebody raised this question before, but I am not able to find that


I have three cases,


In the first case, I run one simulation for 5000 steps. Carry all the output
files (no binary output) from this as input to second simulation and run for
2000 steps.


In the second case, I run 5000 steps, collect the bincoor and binvel files
and use 'restart simulation' for my next 2000 steps, with first step as 5001


In the third case I run all my 7000 steps at a time.


Theoretically I don't think there should be any difference in the final
outcome. But in NAMD is there any difference expected? Any comment on this.
If my time doesnot allow me to run all 7000 steps at a time, which one is
preferred, first one or second one with 'restart', why??



Pijush Ghosh

PhD Student

Department of Civil Engineering

North Dakota State University

Fargo. ND. 58105. USA





This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:41 CST