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Updated README

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Niels Müller
2016-03-30 11:56:54 +02:00
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# Pygmx
A Cython wrapper for the shared library of `GROMACS 5.1`.
A Cython wrapper for the shared library of GROMACS 5.1.
## Installation
Pygmx requires some python packages and an installation of `GROMACS 5.1`.
Pygmx requires some python packages and an installation of GROMACS 5.1.
### Python requirements
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### Gromacs installation
The shared library of `GROMACS 5.1`and the corresponding c++ header files need to be present on the system.
#### Using a module
If gromacs is installed as a module in your system, run
module load gromacs/5.1
and skip to the section *Installing pygmx*.
#### Manual setup
The shared library of GROMACS 5.1and the corresponding c++ header files need to be present on the system.
If the shared library is installed globally, the environment variable `LD_LIBRARY_PATH` must be set.
The installation process will look for the header files by replacing any `lib` folder
in `LD_LIBRARY_PATH` with `include`.