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:mod:`~ost.mol.mm.antechamber` -- Generating forcefields with Antechamber
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The antechamber submodule of mol.mm defines functions to use Antechamber (from
AmberTools) to automatically generate force field parameters and load the
results into :class:`~ost.mol.mm.Forcefield` objects.
**Example usage**:
.. code-block:: python
from ost.mol import mm
# create parameters for RVP using PDB's component dictionary
mm.antechamber.RunAntechamber('RVP', 'components.cif', base_out_dir='ligands')
# create force field
ff = mm.Forcefield()
ff = mm.antechamber.AddFromPath(ff, 'ligands/RVP')
# equivalent: ff = mm.antechamber.AddFromFiles(ff, 'ligands/RVP/frcmod',
# 'ligands/RVP/out.mpdb')
# since Antechamber cannot deal with ions, you can do it manually
ff = mm.antechamber.AddIon(ff, 'CL', 'CL', 35.45, -1.0, 0.4401, 0.4184)
# save it
ff.Save('ligands/ff.dat')
**Functions**:
.. automodule:: ost.mol.mm.antechamber
:members:
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