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| File | Date | Author | Commit |
|---|---|---|---|
| bin | 2011-03-26 | joaquimo | [r42] ballon |
| doc | 2011-03-04 | paucarrio | [r7] just organizing files in new src tests and doc ... |
| docs_html | 2011-03-29 | paucarrio | [r62] documentation1 |
| mspmpic | 2011-03-28 | paucarrio | [r52] small configuratin changes & test checks |
| mspmpipy | 2011-03-29 | jolives | [r67] plt |
| samples | 2011-03-27 | joaquimo | [r44] smiles funcionant |
| tests | 2011-03-29 | jolives | [r65] petit canvi de noms |
| README.txt | 2011-03-29 | jolives | [r67] plt |
| mspmpi_doxygen.conf | 2011-03-28 | paucarrio | [r49] doxygen is added 2 |
Read Me
========================================================
MSPMPI
Molecular Superpositon with Molecular Interaction Fields
========================================================
http://sourceforge.net/projects/mspmpi/
How to setup:
0.
You need the following python packages:
numpy
Biopython ( Bio )
matplotlib
add to your LIBRARY_PATH the c libraries of numpy
> export LIBRARY_PATH=$LIBRARY_PATH:/SOMEPATH/numpy
1. build packages with
> python mspmpipy/setupmspmpi.py build ( recomended )
or install
> python mspmpipy/setupmspmpi.py install
2. Runing tests:
(If you only build):
For runing test examples modify the file tests/tests_configuration.py to suite your python installation
