There is a bug fix for mm_pbsa listed on the amber website. You need that if you haven't done so.
> 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?
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Apr 12 2005 - 19:53:01 PDT
