Coarse-grained implicit-solvent simulations of biomolecules in the OpenMM framework. Earlier implementations of the code are available on Zenodo (DOI: 10.5281/zenodo.13754000).
Please cite the following references when using the software:
- G. Tesei, T. K. Schulze, R. Crehuet, K. Lindorff-Larsen. Accurate model of liquid-liquid phase behavior of intrinsically disordered proteins from optimization of single-chain properties. PNAS (2021), 118(44):e2111696118. DOI: 10.1073/pnas.2111696118
- G. Tesei, K. Lindorff-Larsen. Improved predictions of phase behaviour of intrinsically disordered proteins by tuning the interaction range. Open Research Europe (2022), 2(94). DOI: 10.12688/openreseurope.14967.2
- F. Cao, S. von Bülow, G. Tesei, K. Lindorff-Larsen. A coarse-grained model for disordered and multi-domain proteins. Protein Science (2024), 33(11):e5172. DOI: 10.1002/pro.5172
- Make new conda environment for calvados
conda create -n calvados python=3.10
conda activate calvados
(2. Only needed when planning to use GPUs: Install openmm via conda-force with cudatoolkit. This step can be skipped if running on CPU only.)
conda install -c conda-forge openmm=8.2.0 cudatoolkit=11.8
- Clone package and install CALVADOS and its dependencies using pip
git clone https://github.com/KULL-Centre/CALVADOS.git
cd CALVADOS
pip install .
(or pip install -e .)
python -m pytest
The test test_ah_dh_interactions
simulates two free amino acids, calculates the potential energies based on the saved trajectory and compares these values with those in the OpenMM log file.
Please check out the example folders and the example files prepare_minimal.py
and prepare.py
.
For further questions and inquiries, please contact us.