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…☆33Updated 6 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- Command files needed to install LigParGen locally☆15Updated 7 years ago
- ☆26Updated last year
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Polarisable force field for ionic liquids☆15Updated 4 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 8 months ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- ☆9Updated 5 years 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 9 months ago
- ☆27Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- ☆21Updated 5 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆18Updated 2 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 10 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆14Updated 2 years ago