RashmiKumari / g_mmpbsa

MM-PBSA method for GROMACS. For full description, please visit homepage:
http://rashmikumari.github.io/g_mmpbsa/
GNU General Public License v3.0
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Install g_mmpbsa error #10

Closed yccai closed 6 years ago

yccai commented 6 years ago

I install g_mmpbsa in linux system, but I encounter an error, as following: ''' -- checking for module 'libgromacs' -- package 'libgromacs' not found -- Could NOT find GROMACS (missing: GROMACS_LIBRARY) -- Continue checking for other Gromacs version library file -- checking for module 'libgmx' -- package 'libgmx' not found -- Could NOT find GROMACS (missing: GROMACS_LIBRARY) CMake Error at src/CMakeLists.txt:72 (message):

Gromacs path is not defined.....

USE:

-DGMX_PATH=/path/to/gromacs or
export CMAKE_PREFIX_PATH="/path/to/gromacs"

-- Configuring incomplete, errors occurred! ''' This is my command: '''cmake -DGMX_PATH=/home/rwshi/soft/gmx465-1/ -DAPBS_INSTALL=//home/dpli/software/apbs -DAPBS_SRC=/home/dp li/software/apbs-1.3-source -DCMAKE_INSTALL_PREFIX=/home/dpli/software/g_mmpbsa ..'''

hectormartinezdev commented 6 years ago

Are you using Gromacs with MPI support. Here it says that MPI is not supported #5

rjdkmr commented 6 years ago

Above error shows that gromacs library file is not present in given GMX_PATH directory.

Why not use already complied version of g_mmpbsa.

Please report these type of problem in g_mmpbsa mailing list.