TinkerTools / tinker-hp
Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
☆84Updated 3 months ago
Alternatives and similar repositories for tinker-hp:
Users that are interested in tinker-hp are comparing it to the libraries listed below
- ☆57Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated this week
- An example of how to write a plugin for OpenMM☆31Updated last year
- helPME: an efficient library for particle mesh Ewald☆28Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆86Updated last year
- Light-weight tight-binding framework☆106Updated last week
- Thermal and photochemical reaction path optimization and discovery☆59Updated 9 months ago
- Molecular structure optimizer☆115Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆65Updated 3 months ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- a python package for the interfacial analysis of molecular simulations☆83Updated this week
- Physical validation of molecular simulations☆56Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 2 months ago
- MLP training for molecular systems☆42Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆71Updated 3 weeks ago
- The future of Packmol☆29Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆49Updated 2 years ago