GiovanniBussi / simplemdLinks
A simple Lennard-Jones molecular dynamics software
☆29Updated last year
Alternatives and similar repositories for simplemd
Users that are interested in simplemd are comparing it to the libraries listed below
Sorting:
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- Coarse-graining library that implements Force-matching☆11Updated 5 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last week
- ☆28Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Polarisable force field for ionic liquids☆16Updated last month
- Training Neural Network potentials through customizable routines in JAX.☆60Updated 6 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆73Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A fast, clean, and composable toolkit for molecular modeling☆39Updated last month
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 8 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated 4 months ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last week
- Python version of the modified Seminario method code☆16Updated 5 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Updated 3 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated 2 weeks ago