mc-robinson / LigParGenLinks
Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.
☆11Updated 8 years ago
Alternatives and similar repositories for LigParGen
Users that are interested in LigParGen are comparing it to the libraries listed below
Sorting:
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- ☆25Updated 5 months ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13Updated 4 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Updated 7 months ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆13Updated 5 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated last year
- 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 2 weeks ago
- ☆28Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 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…☆23Updated last year
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Updated 8 months ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- ☆17Updated 4 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆23Updated last week
- ☆10Updated 6 years ago
- Polarisable force field for ionic liquids☆16Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated 3 weeks ago