Updated readme.
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README.md
12
README.md
@ -8,11 +8,15 @@ Pygmx requires some python packages and an installation of GROMACS 5.1.
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### Python requirements
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Pygmx needs mainly two python packages to be installed, which are available in any major Python distribution.
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* Cython
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* NumPy
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### Gromacs installation
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Pygmx requires the shared library and header files of Gromacs 5.1 or higher to be installed.
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#### Using a module
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If gromacs is installed as a module in your system, run
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@ -20,10 +24,10 @@ If gromacs is installed as a module in your system, run
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module load gromacs/5.1
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and skip to the section *Installing pygmx*.
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Note that on the AG Vogel intranet pygmx is available through the module `mdevaluate`.
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#### Through package manager
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Pygmx requires the shared library and header files of Gromacs 5.1 or higher to be installed.
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On many Unix distributions Gromacs may be installed through the package manager.
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The required packages, which provide the headers, are usually named `gromacs-devel` or `gromcas-dev`.
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@ -42,3 +46,9 @@ Navigate to the top folder of the repository and run the command
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python setup.py install
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This builds the cython modules and installs them into the local python distribution.
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To check if everyting works run
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python -c 'import pygmx'
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If this raises an error that refers to `libgromacs.so`, this means the Gromacs library could not be found.
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Make sure it is either in a standard location or `LD_LIBRARY_PATH` is set correctly.
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