MDAnalysis / MDAPackmolLinks
MDAnalysis wrapper around Packmol
☆33Updated 2 years ago
Alternatives and similar repositories for MDAPackmol
Users that are interested in MDAPackmol are comparing it to the libraries listed below
Sorting:
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆69Updated last year
- ☆72Updated 9 months ago
- Automatic MARTINI parametrization of small organic molecules☆68Updated 4 months ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- MLP training for molecular systems☆54Updated 2 weeks ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 11 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- Python Library for Automating Molecular Simulations☆85Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- Gromacs Topology Files for common Ionic Liquids☆22Updated 10 months ago
- a python package for the interfacial analysis of molecular simulations☆93Updated last month
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- ☆28Updated 3 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- Molecular structure optimizer☆125Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Gromacs to Lammps simulation converter☆86Updated last year
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago