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carlocamilloni authored Mar 27, 2024
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# cmdata

`cmdata` is a tool that calculates interatomic distances and generates probability distribution and CDF used in multi-eGO to generate the input matrices. It works using the GROMACS API.
it works with GROMACS 2021-2023.

## Installation

To install it you need to compile and install GROMACS (2023/2024) using `-DGMX_INSTALL_LEGACY_API=ON`. The in a local subfolder (e.g., `build`, run `cmake ..` then `make` and `make install`.
To install it you need to compile and install GROMACS (2023/2024) using `-DGMX_INSTALL_LEGACY_API=ON`. Then in a local subfolder (e.g., `build`, run `cmake ..` then `make` and `make install`.

## Usage
cmdata calculates a histogram for interatomic distances for multi-eGO.
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