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.
☆35Updated 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
Sorting:
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 3 weeks ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆38Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last week
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 5 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated 2 months ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 4 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 11 months ago
- ☆28Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆25Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks 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
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated 3 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆17Updated last year
- Polarisable force field for ionic liquids☆16Updated last year
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- Python library for adaptive QM/MM methods☆28Updated 5 years ago