AMBER Archive (2008)

Subject: AMBER: MM_PBSA snapshot statistic calc problem

From: Hannes Wallnoefer (Hannes.Wallnoefer_at_uibk.ac.at)
Date: Tue Aug 05 2008 - 07:45:48 CDT

Hi amber-users,

I have a problem with the MM_PBSA tool in amber. To be sure that it is not
related to my system i downloaded the snapshots and the input files of the
tutorial A3: MM_PBSA.
When i perform the MM_PBSA calculation everything seems to be fine, but in the
end the error: No data for 0+0 PB ELRAELE 0 appears and there is no
snapshots_statistics.out file. In the log-file the
mesage: WARNING: Missing PBNONPOL for PB in 0 -> Taken from -1
WARNING: Missing ELRAELE for PB in 0 -> Taken from -1
WARNING: Missing EPB for PB in 0 -> Taken from -1
is found for every snapshot. I attached the log-file and the out-files with all
of the calculated values.
Can anybody assist me with this problem?

Greetings
Hannes




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