Hi,
Have you set the environments correctly?
Try to run this command before running mmpbsa
Source $AMBERHOME/amber.sh (bash)
Or
Source $AMBERHOME/amber.csh (csh)
Best Regards
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in
Skype. adrian_elvis12
-----Original Message-----
From: Tiffani Rovira [mailto:tiffanirovira.gmail.com]
Sent: Monday, February 20, 2017 5:41 PM
To: amber.ambermd.org
Subject: [AMBER] Problem with mmpbsa
Hi users,
I have the following problem with the mmpbsa calculation:
Loading and checking parameter files for compatibility...
File "/opt/amber16/bin/MMPBSA.py", line 98, in <module>
app.loadcheck_prmtops()
File "/opt/amber16/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 572, in loadcheck_prmtops
FILES.receptor_prmtop, FILES.ligand_prmtop)
File
"/opt/amber16/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py", line 109, in __init__
self._validate()
File
"/opt/amber16/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py", line 876, in _validate
raise PrmtopError('Complex natom != receptor natom + ligand natom')
PrmtopError: Complex natom != receptor natom + ligand natom Exiting. All files have been retained.
I already have tried to solve it but I couldn't.
How can deal with this problem?
Sincerely
Tiffany
Perfil público*
https://es.linkedin.com/in/tiffanirovira
<
https://es.linkedin.com/in/tiffanirovira>*
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Received on Mon Feb 20 2017 - 04:30:03 PST
