Re: [AMBER] How to save a restart file

From: Rahul Banerjee <>
Date: Fri, 11 Mar 2011 12:04:58 -0500

Thanks Dave.

But why do you mention "2000" twice in the trajin line? What does it mean?

With best regards,

From: david condon []
Sent: Friday, March 11, 2011 11:56 AM
To: AMBER Mailing List
Subject: Re: [AMBER] How to save a restart file

Hi Rahul,

I have done this many times with pdbs.

You can extract it similarly to the way I do it,

trajin ../mdall.mdcrd 2000 2000 1
trajout 200ns.wat.pdb pdb

except with "restart" replacing "pdb".


On 3/11/11, Rahul Banerjee <> wrote:
> Dear Amber users,
> I have a long trajectory for a peptide simulation using Amber. How can I
> save a particular snapshot (lets say nth snapshot) from the mdcrd file as a
> restart (rst) file. I want to start another simulation from the new restart
> file.
> Thank you for your comments and suggestions.
> With best regards,
> Rahul
> _______________________________________________
> AMBER mailing list

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Received on Fri Mar 11 2011 - 09:30:08 PST
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