Dear AMBER
I am trying to calculate energy decomposition of the studied system. The calculation was done using the two different decomposition methods (pairwise and per-residue). All the calculations were done using mmpbsa.pl script using amber10.
The DC part was defined as the following:
DCTYPE 3
#
COMREC 1-225
COMLIG 226-226
COMPRI 1-226
RECRES 1-225
RECPRI 1-225
RECMAP 1-225
LIGRES 1-1
LIGPRI 1-1
LIGMAP 226-226
In case of DCTYPE = 1, the calculation finished without any problem. But defining DCTYPE = 3, the calculation stopped without complaining.
Here is the end of the log file of MMPBSA.pl with DCTYPE=3
=>> Doing statistics
=>> Reading input
=>> Reordering files
Final order:
1. snapshot_com.all.out: 1 - 226
2. snapshot_rec.all.out: 1 - 225
3. snapshot_lig.all.out: 226 - 226
=>> Reading files
Reading snapshot_com.all.out
One more question, in the statistics.out file, I couldn't find the final results and it is not printed in any ther files, so I sum all the numbers under TGBTOT (in Delta section), is there any easy way?
Any suggestion would be appreciated.
Thanks in advance
Eliac
P.S. All bugfix was applied.
P.S. I checked most of the pre-posted questions.
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Received on Mon Mar 21 2011 - 17:00:02 PDT
