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**The project is still under construction!** | ||
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Introduction | ||
============ | ||
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*PyBias* is a *PLUMED* plug-in with an embeded *Python* interpreter. | ||
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Key Features | ||
------------ | ||
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* All system *Python* modules can be used inside | ||
* Built-in module to access information from PLUMED | ||
* No PLUMED re-compilation needed | ||
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Simple Example | ||
============== | ||
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.. code-block:: bash | ||
# plumed.dat | ||
LOAD FILE=libpybias.so | ||
d: DISTANCE ATOMS=1,2 | ||
PYBIAS ARG=d | ||
.. code-block:: | ||
# bias.py | ||
import numpy as py | ||
def bias(position, force): | ||
force[:] = 0. | ||
return 0. | ||
Quick Installation | ||
================== | ||
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If your are lucky (*i.e.* your system already has all dependencies), it is just | ||
a 5-step process:: | ||
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git clone https://github.com/raimis/plumed-pybias.git | ||
cd plumed-pybias | ||
cmake . | ||
make | ||
make install | ||
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Tutorials | ||
========= | ||
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Licence and Citation | ||
==================== | ||
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LGPL-3.0 | ||
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