Dear Amber users,
I am doing per-residue energy decomposition using MMPBSA.py module in
Amber. Here is my input for the calculation.
#######################################
Input file for running PB and GB
&general
startframe=1, endframe=1, interval=1, verbose=1,
keep_files=0,search_path=1,
/
&gb
igb=5, saltcon=0.100,
/
&decomp
idecomp=3, dec_verbose=3,
/
#########################################
Calculation finished successfully. But, when I looked into the
'FINAL_DECOMP' file, the total energy for individual residue pair ( for
e.g, residue1-redisue1 interaction energy) found to be very high ( GLY_1
GLY_1 -104.2296857) . Why such a huge negative energy for individual
residue pair?. Am I doing any mistake with the calculation?
Waiting for your valuable reply.
Many thanks in advance
Regards
Anu
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Received on Thu Oct 10 2013 - 05:30:04 PDT
