mc-robinson / LigParGen
Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.
☆11Updated 7 years ago
Alternatives and similar repositories for LigParGen:
Users that are interested in LigParGen are comparing it to the libraries listed below
- ☆22Updated 6 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Command files needed to install LigParGen locally☆15Updated 7 years ago
- ☆26Updated last year
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 10 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆21Updated 4 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆22Updated 11 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Polarisable force field for ionic liquids☆16Updated 6 months ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆9Updated last year
- ☆14Updated 2 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last week
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated last year
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 3 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 7 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago