Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
☆38Aug 2, 2018Updated 7 years ago
Alternatives and similar repositories for OPLSAA-DB
Users that are interested in OPLSAA-DB are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆77May 28, 2026Updated 2 weeks ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆16Oct 21, 2015Updated 10 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 7 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 7 years ago
- LigParGen python package version 2.3 (beta)☆14Apr 19, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Deep eutectic solvent force field parameters (OPLS-DES)☆15Jul 28, 2022Updated 3 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆28May 12, 2026Updated last month
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 4 months ago
- Python script that creates 2D protein-ligand interaction images☆13Apr 23, 2018Updated 8 years ago
- ☆82Dec 18, 2024Updated last year
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- Gromacs to Lammps simulation converter☆94Dec 9, 2023Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆95Updated this week
- ☆46Oct 23, 2025Updated 7 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Gromacs topology template generator☆15Jul 15, 2021Updated 4 years ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆49May 28, 2026Updated 2 weeks ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 9 years ago
- Playmol is a(nother) software for building molecular models☆19Mar 14, 2023Updated 3 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- SMARTS: 'regular expressions' for chemical structures☆23Jun 21, 2018Updated 7 years ago
- Conversion tool for molecular simulations☆228Jan 22, 2026Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆15Dec 4, 2023Updated 2 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆38May 8, 2023Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- ☆10Mar 5, 2025Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆38Nov 7, 2025Updated 7 months ago
- ☆14Jan 11, 2022Updated 4 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆24Feb 25, 2019Updated 7 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Precompiled Windows binaries for GROMACS☆11May 10, 2022Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last month
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Diffusion models for disordered materials☆20Nov 18, 2025Updated 6 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Jun 3, 2026Updated last week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated last month
- ☆24Nov 1, 2023Updated 2 years ago