Dear Amber user group
I would like to estimate the contributions of residues in the pocket to
ligand binding by decomposing deltaG onto each residue using MMPBSA.py
However, the calculation of decomposition cannot be completed. Could someone
tell me why it is?
Does amber have any other module/script for energy decomposition?
Thank you very much for your help!
Here is my input setting for MMPBSA.py
&general
startframe=5000,endframe=7500,interval=5,receptor_mask=":1-473",ligand_mask=
":474",
/
&gb
igb=2,saltcon=0.150,
/
&pb
istrng=0.150,inp=1,radiopt=0,
/
&decomp
idecomp=3, print_res="474",dec_verbose=1
/
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Received on Fri Oct 30 2015 - 04:00:05 PDT
