Install distribution

Open3DGRID exists as 32-bit/64-bit pre-built binary distributions for the following platforms:

Each hyperlink points to detailed installation instructions for the different operating systems.

Open3DGRID pre-built binary distributions are provided with all the required dependencies, as explained in the OS-specific instructions. Briefly:

This is enough for most users. Only if you, for some reason, do not want to use the copy of OpenBabel shipped with openbabel_for_open3dtools (e.g., because you have your own modified version), or the QM engine that has been automatically found, you may define a few environment variables:
Alternatively, you may also use the env babel_path, env qm_engine, env md_grid_path and env pymol keywords in your Open3DGRID script.
To make a long story short: just run the openbabel_for_open3dtools installer, run the Open3DGRID installer, keep the directory tree as it is and run bin/open3dgrid: everything should work and the program should report if and where it has found OpenBabel, COSMOsar3D, Molecular Discovery GRID, TURBOMOLE, FIREFLY, GAMESS-US, GAUSSIAN, and PyMOL binaries. If something is not found, point the relevant environment variables to the appropriate locations.

In addition to binaries, additional folders are included with a sample input suite (open3dgrid/example) and a utility folder (open3dgrid/util). In particular the following utilities are included:
Please refer to the comments included in the scripts for usage of export_comfa.spl, export_comsia.spl and ReadMOEGRID.svl scripts.

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Last update:
February 26. 2018 09:47:58

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