Download the AmberTools zip and copy it to your home directory. Install the dependencies that are commented on the official page ( ) If you want to compile AmberTools, you just have to do the following: You can do it one of two ways, by installing everything in a conda environment or by compiling AmberTools and then installing gmx_MMPBSA from pip. In principle, gmx_MMPBSA is easy to install and does not require additional permissions. To carry out the successful installation of any program, you must first know what permissions and libraries it requires, as well as where to install it. MMPBSA_Error: Could not find necessary program įirst of all and most importantly, you shouldn't overwrite any system files, although I guess since it's an HPC it should have those limitations. Raise exc(msg + ' Check the gmx_MMPBSA.log file to report the problem.') GMXMMPBSA_ERROR('Could not find necessary program ' % prog)įile '/root/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/exceptions.py', line 169, in _init_

Ĭheck the gmx_MMPBSA.log file to report the problem.įile '/root/miniconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA', line 8, in įile '/root/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py', line 101, in gmxmmpbsaįile '/root/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py', line 523, in make_prmtopsĮxternal_progs = utils.find_progs(self.INPUT, self.mpi_size) if self.master else įile '/root/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/utils.py', line 654, in find_progs

MMPBSA_Error Could not find necessary program.

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