Nice... I didn't see any updates to the docs in the cvs commit log though.
;-)
> -----Original Message-----
> From: amber-developers-bounces.ambermd.org [mailto:amber-developers-
> bounces.ambermd.org] On Behalf Of Daniel Roe
> Sent: Wednesday, March 11, 2009 12:07 PM
> To: AMBER Developers Mailing List
> Subject: [AMBER-Developers] PTRAJ: Replica temperatures in netcdf output
> traj
>
> For anyone who was moved by my little netcdf pitch at the meeting,
> I've added the ability to write replica temperatures in netcdf output
> trajectory files, by specifying remdtraj as a keyword to the trajout
> command, e.g.
>
> trajout rem.nc.000 remdtraj
>
> This allows one to convert any ascii replica trajectories to netcdf
> replica trajectories. If the input trajectory does not have replica
> temperatures, 0.0 is the temperature written to the netcdf output
> traj.
>
> -Dan
>
> --
> Daniel R. Roe, Ph.D.
> Research Chemist
> National Institute of Standards and Technology
> 100 Bureau Drive, Stop 8443
> Gaithersburg, MD 20899-8443
> (301) 975-8741
>
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Received on Fri Mar 13 2009 - 01:14:08 PDT
