leelasd / OPLSAA-DBLinks
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.
☆33Updated 6 years ago
Alternatives and similar repositories for OPLSAA-DB
Users that are interested in OPLSAA-DB are comparing it to the libraries listed below
Sorting:
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 10 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆66Updated 6 months ago
- Molecular simulation toolkit☆15Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated 2 months ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆19Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- ☆27Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- Main code repository for the PLUMED-GUI plugin for VMD☆17Updated 2 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- ☆34Updated last month
- Polarisable force field for ionic liquids☆16Updated 7 months ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated 11 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago