ParaMol is a Python library that aims to ease the process of force field parametrization of molecules.
Current Version: 1.1.4
The easiest way to install ParaMol it.
The last stable version can be installed via conda:
conda install paramol -c jmorado -c ambermd -c conda-forge -c omnia -c rdkit -c anaconda
- Parametrization.
- LLS fitting.
- Adaptive parametrization.
- RESP charge fitting.
- ab initio properties calculation.
- Objective function plot.
- Torsional scans.
- Automatic parametrization of soft torsions.
- Parallel and serial computation of the objective .
- LLS fitting of bonded terms.
- Available symmetrizers: AMBER, GROMACS, CHARMM.
- Optimization algorithms: Scipy Optimizers, Monte Carlo, Gradient Descent, Simulated Annealing.
- QM engines: DFTB+, AMBER, or any QM engine available through ASE.
ParaMol uses the pytest framework to test the code. pytest can be install through pip:
pip install -U pytest
Once pytest is installed, the tests can be run by simply typing:
python -m pytest
in ParaMol's root directory.
ParaMol is developed and maintained by João Morado at the University of Southampton.
If you have any question or issue to report please contact j.morado@soton.ac.uk.
Morado, J.; Mortenson, P. N.; Verdonk, M. L.; Ward, R. A.; Essex, J. W.; Skylaris, C.-K. ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields. J. Chem. Inf. Model. 2021, acs.jcim.0c01444. https://doi.org/10.1021/acs.jcim.0c01444.
This library is no longer under active development.