Thanks Dave.
But why do you mention "2000" twice in the trajin line? What does it mean?
With best regards,
Rahul
________________________________________
From: david condon [dec986.gmail.com]
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".
-Dave
On 3/11/11, Rahul Banerjee <rahul.banerjee.chemistry.msu.edu> 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
>
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> AMBER.ambermd.org
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>
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Received on Fri Mar 11 2011 - 09:30:08 PST
