AMBER Archive (2006)

Subject: RE: AMBER: Failure of iwrap in PMEMD

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Jul 21 2006 - 10:33:53 CDT

> 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
Ross

/\
\/
|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu