leelasd / ligpargenLinks
A repository for tutorials and FAQ's about LigParGen
☆23Updated 6 years ago
Alternatives and similar repositories for ligpargen
Users that are interested in ligpargen are comparing it to the libraries listed below
Sorting:
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- User Guide for MDAnalysis☆28Updated this week
- ☆71Updated 7 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated 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…☆23Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- ☆65Updated 2 weeks ago
- A Python toolkit for the analyis of lipid membrane simulations☆31Updated this week
- Martini 3 small molecule database☆62Updated this week
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 11 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Physical validation of molecular simulations☆56Updated last month
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Advanced toolkit for binding free energy calculations☆33Updated last month
- 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
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- The pDynamo molecular modeling and simulation program☆38Updated last month
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 11 months ago