RE: AMBER: Failure of iwrap in PMEMD

From: Ross Walker <>
Date: Fri, 21 Jul 2006 08:33:53 -0700

> As I and you have mentioned, one will have the trajectory
> format problem
> when he/she run a long MD simulation with a big box (system).
> If you don't use iwrap during MD run, you will see ******* instead of
> coordinates.

If you use Amber 9 then you can write binary netCDF trajectory files and
then you shouldn't run into this problem.

All the best

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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Received on Sun Jul 23 2006 - 06:07:13 PDT
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