[AMBER-Developers] PTRAJ: Replica temperatures in netcdf output traj

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 11 Mar 2009 15:06:59 -0400

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


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 - 01:13:34 PDT
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