DEShawResearch / sns-mp2Links
☆29Updated 4 years ago
Alternatives and similar repositories for sns-mp2
Users that are interested in sns-mp2 are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Dihedral scanner with wavefront propagation☆34Updated 6 months ago
- High-performance operations for neural network potentials☆93Updated 8 months ago
- OpenMM plugin to interface with XTB☆18Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated this week
- ☆61Updated 4 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Physical validation of molecular simulations☆57Updated last month
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated 2 weeks ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- ☆86Updated last month
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated last week
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated 2 months ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago