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
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Received on Tue Apr 12 2005 - 18:53:00 PDT
