TinkerTools / tinker9
Tinker9: Next Generation of Tinker with GPU Support
☆50Updated last year
Alternatives and similar repositories for tinker9:
Users that are interested in tinker9 are comparing it to the libraries listed below
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆86Updated 4 months ago
- ☆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…☆67Updated this week
- ☆61Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆65Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- Martini 3 small-molecule database☆57Updated 6 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆14Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆65Updated this week
- a python package for the interfacial analysis of molecular simulations☆84Updated 3 weeks ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆78Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆32Updated 2 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆30Updated 3 years ago
- Automatic MARTINI parametrization of small organic molecules☆65Updated 3 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆61Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆92Updated 7 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated this week
- Molecular structure optimizer☆115Updated 2 years ago
- Python code for learning Molecular Dynamics simulations☆52Updated 4 years ago