amber-developers: REMD with Netcdf

From: Daniel Roe <>
Date: Wed, 12 Nov 2008 09:45:42 -0500

Hi All,

Just wanted to let everyone know I have updated bintraj.f in Amber11 sander
so that netcdf traj files now include replica temperature during REMD runs.
I have also updated Ptraj so it can read this. Netcdf is a much for
efficient way of post-processing replica trajectories - the file access is
way faster (and netcdf files are just nicer overall IMHO).

The code passes all tests in serial and parallel (at least on my x86_64
ifort mpich2 build). I also included a testcase for ptraj that tests reading
of this format. Please let me know if you find any issues, or if something
can be made better.


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
Received on Fri Dec 05 2008 - 14:33:37 PST
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