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