AMBER Archive (2009)

Subject: Re: [AMBER] AMBER job restart problem

From: Kefa Lu (kefa.lu_at_gmail.com)
Date: Sat Aug 15 2009 - 05:12:21 CDT

But you can look at the system temperature and pressure, they are REALLY
different.

Ashish Runthala wrote:
> See,
> 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
> INDIA
>
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>

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