lpwgroup / torsiondrive
Dihedral scanner with wavefront propagation
☆32Updated 10 months ago
Alternatives and similar repositories for torsiondrive:
Users that are interested in torsiondrive are comparing it to the libraries listed below
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Physical validation of molecular simulations☆56Updated last month
- Python version of the modified Seminario method code☆16Updated 4 years ago
- ☆57Updated 3 months ago
- OpenFF NAGL☆16Updated last week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 5 months ago
- Quick Reaction Coordinate using Python☆38Updated 8 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 6 months ago
- Package for consistent reporting of relative free energy results☆37Updated last month
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆96Updated 7 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 5 months ago
- Partial Charge assignment for Molecular Dynamics☆17Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆64Updated this week
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- Robust Equilibration Detection☆19Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated last week