rjdkmr / do_x3dna

To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.
http://do-x3dna.readthedocs.io
GNU General Public License v3.0
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Installation of do_x3dna using gromacs 2021 lib files #4

Open raylab-projects opened 2 years ago

raylab-projects commented 2 years ago

Could you please suggest how can I install and use this tool with trajectory files generated using Gromacs 2021.1 version?

raylab-projects commented 2 years ago

Command used for installation: cmake .. -DGMX_PATH=/home/software_shared/gromacs_2021.1/installation -DCMAKE_INSTALL_PREFIX=/home/software_shared/gromacs_2021.1/installation/do_x3dna

Error: CMake Deprecation Warning at CMakeLists.txt:1 (cmake_minimum_required): Compatibility with CMake < 2.8.12 will be removed from a future version of CMake.

Update the VERSION argument value or use a ... suffix to tell CMake that the project does not need compatibility with older versions.

-- Checking for module 'libgromacs' -- Found libgromacs, version 2021.1 -- Found z library: /usr/lib/x86_64-linux-gnu/libz.so -- Could NOT find GROMACS (missing: GROMACS_INCLUDE_DIR) -- Continue checking for other Gromacs version library file -- Checking for module 'libgmx' -- No package 'libgmx' found CMake Error at cmake/FindGROMACS.cmake:174 (if): if given arguments:

"NOT" "(" "/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libfftw3f.so;-ldl;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libfftw3f.so" "MATCHES" "fftw3" ")" "AND" "VERSION_GREATER" "4.6.0"

Unknown arguments specified Call Stack (most recent call first): src/CMakeLists.txt:20 (find_package)

-- Configuring incomplete, errors occurred! See also "/home/iiitd/gayatrip/software/do_x3dna/build/CMakeFiles/CMakeOutput.log".

rjdkmr commented 2 years ago

Unfortunately, do_x3dna cannot be compiled with latest version of GROMACS. It requires lot of code modfications due to huge change in GROMACS codebase. I will try to work on making do_x3dna compatible with latest version of Gromacs, however, I cannot say, when it will finish.

supers1x commented 1 year ago

Looking forward to the update.