Hi, Dear all
I am trying to calculate free binding energy using mmpbsa.py, (AMBER20). I
use the following parameters for mmpbsa.in:
Input file for running PB and GB
&general
endframe=50, verbose=1,
# entropy=1,
/
&gb
igb=2, saltcon=0.100
/
&pb
istrng=0.100,
/
and I get always the same message:
File
"/home/karl/miniconda3/lib/python3.11/site-packages/MMPBSA_mods/findprogs.py",
line 43, in find_progs
raise MMPBSA_Error('Could not find necessary program [%s]' % prog)
MMPBSA_Error: Could not find necessary program [cpptraj]
cpptraj and MMPBSA.py are in the same miniconda/bin directory and I have
tested cpptraj before.
could anyone help me, I appreciate it
Regards
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Received on Tue Aug 26 2025 - 15:30:03 PDT
