MDAnalysis / MDAPackmolLinks
MDAnalysis wrapper around Packmol
☆34Updated 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 3 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆23Updated 6 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- ☆75Updated 10 months ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- Python Library for Automating Molecular Simulations☆86Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆61Updated 4 months ago
- Automatic MARTINI parametrization of small organic molecules☆70Updated 5 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- MLP training for molecular systems☆54Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Gromacs to Lammps simulation converter☆86Updated last year
- Gromacs Topology Files for common Ionic Liquids☆22Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Automated calculation of cavity in molecular cages☆23Updated 8 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆113Updated 3 months ago
- ☆28Updated 3 years ago
- Tool for generating MARTINI Polymer itps and structures☆16Updated 5 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- VMD plugin for manipulating topology information☆40Updated 5 months ago
- A Python package to compute and analyze transport properties.☆16Updated 3 months ago
- Molecular structure optimizer☆126Updated 2 years ago