Re: Appending dcd when restarting a simulation

From: Eric H. Lee (ericlee_at_ks.uiuc.edu)
Date: Thu Jul 24 2008 - 08:58:21 CDT

Yes, you can use the tool catdcd to join dcd files.

http://www.ks.uiuc.edu/Development/MDTools/catdcd/

-Eric

On Jul 24, 2008, at 3:17 AM, pellegrini wrote:

> Hi all,
>
> let's say I have a simulation of 1ns that was interrupted for any
> reason at 650 ps and I have a
> restart file at 500 ps generated using the following options in my
> config file:
>
> restartname toto
> restart freq 500000 (500 ps)
> restart save yes
>
> Is there a way or an option (I did not find it in the manual) to
> get a single dcd file of
> 1ns using the the first 500ps of my simulation that was interrupted
> and the 500 other ps
> coming from a restart ?
>
> I hope I was clear enough
>
> thanks
>
> Eric

Eric H. Lee
Medical Scholars Program
Theoretical and Computational Biophysics Group, UIUC
ericlee_at_ks.uiuc.edu

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