Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
☆73Aug 15, 2024Updated last year
Alternatives and similar repositories for IL
Users that are interested in IL are comparing it to the libraries listed below
Sorting:
- Force field for ionic liquids☆73Dec 19, 2025Updated 2 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆38Aug 2, 2018Updated 7 years ago
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated last month
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Jul 28, 2022Updated 3 years ago
- Polarisable force field for ionic liquids☆17Feb 11, 2026Updated 3 weeks ago
- ☆11Aug 30, 2020Updated 5 years ago
- Gromacs to Lammps simulation converter☆91Dec 9, 2023Updated 2 years ago
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 2 years ago
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 4 years ago
- Tool to build force field input files for molecular simulation☆189Feb 27, 2026Updated last week
- ☆80Dec 18, 2024Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆153Nov 12, 2025Updated 3 months ago
- Create atomistic structures with ASE, rdkit and packmol☆24Updated this week
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Mar 22, 2022Updated 3 years ago
- ☆47Jun 15, 2020Updated 5 years ago
- ☆114Oct 13, 2022Updated 3 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- ☆78Apr 16, 2025Updated 10 months ago
- ☆12Jan 10, 2023Updated 3 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆18Oct 14, 2025Updated 4 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆164May 24, 2023Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Jan 9, 2026Updated last month
- A GROMACS implementation of the ClayFF force field☆42Dec 28, 2022Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated this week
- Packmol - Initial configurations for molecular dynamics simulations☆345Feb 10, 2026Updated 3 weeks ago
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Nov 9, 2021Updated 4 years ago
- Some GROMACS tutorials using methane and water☆15Dec 7, 2016Updated 9 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆27Nov 7, 2025Updated 3 months ago
- CmuMD implementation for PLUMED2☆22Aug 4, 2023Updated 2 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆184Dec 19, 2025Updated 2 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆62Oct 2, 2025Updated 5 months ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆86Feb 11, 2026Updated 3 weeks ago