TinkerTools / tinker-gpuLinks
Tinker-GPU: Next Generation of Tinker with GPU Support
☆57Updated 2 weeks ago
Alternatives and similar repositories for tinker-gpu
Users that are interested in tinker-gpu are comparing it to the libraries listed below
Sorting:
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 7 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆104Updated last year
- ☆61Updated 6 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last month
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- LOOS: a lightweight object-oriented structure analysis library☆127Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated this week
- ☆78Updated last year
- a python package for the interfacial analysis of molecular simulations☆94Updated last week
- A repository for tutorials and FAQ's about LigParGen☆24Updated 7 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- The pDynamo molecular modeling and simulation program☆44Updated 2 months ago
- Physical validation of molecular simulations☆57Updated 3 weeks ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆39Updated 3 years ago
- Dihedral scanner with wavefront propagation☆35Updated 8 months ago
- OpenMM plugin to interface with PLUMED☆73Updated last week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- Quantum Chemistry Web Platform☆71Updated 2 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated this week
- 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
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Systematic force field optimization.☆157Updated last year