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
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 7 months ago
- Command files needed to install LigParGen locally☆14Updated 7 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- ☆21Updated 4 months ago
- Polarisable force field for ionic liquids☆13Updated 3 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- ☆26Updated last year
- ☆14Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆16Updated 2 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆16Updated 2 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆17Updated last month
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 2 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- Automated calculation of cavity in molecular cages☆18Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 10 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- Automated Transition States Builder☆11Updated last year
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆19Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 9 months ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated 6 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago