dspoel / Toy-MD
Python code for learning Molecular Dynamics simulations
☆52Updated 4 years ago
Alternatives and similar repositories for Toy-MD:
Users that are interested in Toy-MD are comparing it to the libraries listed below
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- VMD plugin for manipulating topology information☆36Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- A simple Lennard-Jones molecular dynamics software☆25Updated 9 months ago
- The future of Packmol☆31Updated this week
- ☆58Updated last month
- ☆27Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆27Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- ☆43Updated 4 years ago
- Gromacs to Lammps simulation converter☆78Updated last year
- A GROMACS implementation of the ClayFF force field☆35Updated 2 years ago
- A build recipe for Multiwfn on MacOS☆31Updated this week
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆23Updated last week
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆51Updated 9 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆70Updated last week
- Physical validation of molecular simulations☆56Updated last month
- Molecular simulation toolkit☆14Updated 3 weeks ago