MD in steps

From: Pijush Ghosh (
Date: Thu Oct 12 2006 - 11:21:39 CDT

Hello All


I want to run MD for a total of 60000. However in three steps, first one for
30,000 steps at temperature 300, second one for 20,000 at temperature 325
and third one for 10,000 at temperature 350. I want to do that just by using
one configuration file so that I don't have to manually start the simulation
every time. At the same time I want to make sure I have all the information
saved from each of these three runs.

Can somebody help me with the script.




Pijush Ghosh

PhD Student

Department of Civil Engineering

North Dakota State University

Fargo. ND. 58105. USA





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