Dear all,
I want to perform QM/MMGBSA in Amber19 tools. I have this kind of error:
Loading and checking parameter files for compatibility... File "/home/saikat/software/amber18/bin/MMPBSA.py", line 99, in <module>
app.file_setup()
File "/home/saikat/software/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 135, in file_setup
external_progs = find_progs(self.INPUT)
File "/home/saikat/software/amber18/lib/python2.7/site-packages/MMPBSA_mods/findprogs.py", line 41, in find_progs
raise MMPBSA_Error('Could not find necessary program [%s]' % prog)
MMPBSA_Error: Could not find necessary program [sander]
>cat input.in
input file for running GB
&general
startframe=1, endframe=25, interval=1,
keep_files=2,
strip_mask=":WAT:K+",
/
&gb
igb=5, saltcon=0.100, ifqnt=1,
qmcharge_rec= -21, qmcharge_com = -21, qmcharge_lig= 0,
qm_residues="1-22, 25", qm_theory="PM3"
/
Thanks and Regards,
Saikat Pal
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Received on Fri Sep 27 2019 - 22:00:01 PDT
