Re: Restart from anywhere in DCD trajectory

From: johan strumpfer (johanstr_at_ks.uiuc.edu)
Date: Mon Oct 03 2011 - 17:16:57 CDT

Hi Zack,

Have a look at:
http://www.ks.uiuc.edu/Research/namd/2.8/ug/node13.html#SECTION00062200000000000000
and the outputname.xst file should contain the info you need for the
periodic cel.

Cheers,
Johan

------------------------------------------------------------------------------------------------------
Johan Strumpfer:         johanstr_at_ks.uiuc.edu        www.ks.uiuc.edu/~johanstr
Theoretical and Computational Biophysics Group
3115 Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews
Urbana, IL 61801, USA
------------------------------------------------------------------------------------------------------

On Mon, Oct 3, 2011 at 2:19 PM, Zack Scholl <zns_at_duke.edu> wrote:
> Hi everyone -
>
> Is there a way to restart from anywhere in DCD file with the corresponding
> XSC and velocities?  I.e. can I save, along with a trajectory of atomic
> coordinates, a trajectory for the XSC and VEL files?
>
> Thanks,
>
> Sincerely,
> Zack
>
>
> --
> ---------------------------------------------
> Zack Scholl
> zns_at_duke.edu
> Phd Student
> Computational Biology and Bioinformatics
> Structural Biology and Biophysics
> Duke University
>

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