Dear Amber users,
I am currently using MMPBSA.py Amber12 script to perform a per-residue
decomposition calculation on a protein-protein complex.
My input is
----------------------------------------------------
Per-residue GB decomposition
&general
startframe=4000, endframe=5000, interval=10,
verbose=1,
/
&gb
igb=5, saltcon=0.100,
/
&decomp
idecomp=1, print_res="1-484"
dec_verbose=1,
/
---------------------------------------------------
The output seems OK but there is something strange:
A Tyr-AMP (located in the interface between the two proteins) has a very
high energy value: -64.76 Kcal/mol. Is there something wrong?
Thanks in advance,
Best Regards
Chiara
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Received on Thu Sep 20 2012 - 01:30:02 PDT
