AMBER Archive (2009)

Subject: Re: [AMBER] AMBER job restart problem

From: Ashish Runthala (
Date: Sat Aug 15 2009 - 04:57:48 CDT

The important thing i see here is that nothing is wrong out there with
your restarted MD except the resetting of nstep value. All parameters
including time should be there as if it was restarted. So, if you see
the simulation against time, output file should be continuous. You can
also attempt it in ptraj which should give you same result as if it
was a single run.

I advise you to use some sed or awk in pipeline with your usage to add
19000 to steps to your desired output file.

Ashish Runthala,
Faculty Division III,
Assistant Lecturer, Biological Sciences,
Birla Institute of Technology and Science,
Pilani, Rajasthan- 333031

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