[AMBER] Query regarding mmgbsa

From: Saikat Pal <saikatpaliitg.yahoo.com>
Date: Sat, 28 Sep 2019 04:52:22 +0000 (UTC)

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>
  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
 startframe=1, endframe=25, interval=1,
  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
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