[AMBER-Developers] Ptraj performance improvements.

From: Ross Walker <ross.rosswalker.co.uk>
Date: Thu, 22 Oct 2009 16:28:18 -0700

Hi All,

I just wanted to follow up on the information I posted a few weeks ago about
the provisional MPI parallel implementation and performance improvements in
ptraj to also thank Eric Absgarten from Carlos's lab. Eric did a lot of the
initial work in implemented the frames based approach to file I/O that is
now a standard part of ptraj for AMBERTools 1.3 and allows for the random
searching of trajectory files, even ASCII ones. I hope anyone who has tried
out ptraj in AMBERTools 1.3 has noticed the enormous impact these
improvements have, especially when accessing parts of trajectory files.

I just want to thank Eric publically for this contribution and hopefully you
can all encourage him to keep working on improving various parts of AMBER
and AMBERTools.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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Received on Thu Oct 22 2009 - 16:30:02 PDT
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