[Question]: MMPBSA_Error Could not find necessary program [cpptraj].

[purvacart]

My Question is...

What to do when you get this error: Checking external programs... [ERROR ] MMPBSA_Error Could not find necessary program [cpptraj]. Check the gmx_MMPBSA.log file to report the problem. File "/home/sos/miniconda3/bin/gmx_MMPBSA", line 8, in sys.exit(gmxmmpbsa()) File "/home/sos/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 98, in gmxmmpbsa app.make_prmtops() File "/home/sos/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 538, in make_prmtops external_progs = utils.find_progs(self.INPUT, self.mpi_size) if self.master else {} File "/home/sos/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/utils.py", line 709, in find_progs GMXMMPBSA_ERROR('Could not find necessary program [%s]' % prog) File "/home/sos/miniconda3/lib/python3.9/site-packages/GMXMMPBSA/exceptions.py", line 169, in init raise exc(msg + '\nCheck the gmx_MMPBSA.log file to report the problem.') MMPBSA_Error: Could not find necessary program [cpptraj] Check the gmx_MMPBSA.log file to report the problem. Exiting. All files have been retained.

[marioernestovaldes]

did you follow all the instructions given here to install gmx_MMPBSA in an isolated environment?

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/installation/

[purvacart]

Ill check once again and get back

[elahehtavili]

Hi, thank you for the recommendations, I solved the problem but, when I am trying to calculate binding energy between two proteins using gmx_mmpbsa, by gb. I need to determine the entropy and delta G of the connection, so I changed the mmpbsa.in file. but I got this error (MMPBSA_Error: Some energy terms are undefined. Please, check the input structure and trajectory) in time of Parsing results to output files. Thanks in advance. gmx_MMPBSA.log mmpba.txt