AMBER Archive (2005)

Subject: AMBER: No. of Snapshots in MM/GB/SA

From: Sagar D Khare (khare_at_email.unc.edu)
Date: Tue Apr 12 2005 - 12:48:44 CDT

Hi,

I am trying to use mm_pbsa.pl to perform a MMGBSA calculation on a
trajectory. Following the script in the Amber8 manual, I generated
snaphots corresponding to the trajectory in a "Snapshots" directory. Then,
I used the script to get the energies. However, the script did not
calculate energies beyond snapshot# 860 of the 3113 total snapshots that I
have. I looked at Snapshot #861, looks ok (structure and MM energies). I
copied snapshots 861-3113 to a separate directory (and renumbered them), the script seems
to be working fine for these new ones (it is running still, so I dont
know if it will stop after 860 snapshots again). Has this happened to
other people? What may be going on?

Thanks,

Sagar

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