leelasd / ligpargen
A repository for tutorials and FAQ's about LigParGen
☆20Updated 6 years ago
Related projects: ⓘ
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- Gromacs Implementation of OPLS-AAM Force field☆12Updated 6 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 6 months ago
- Physical validation of molecular simulations☆55Updated 2 months ago
- ☆55Updated last month
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆34Updated last year
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆12Updated last year
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 8 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆19Updated 6 years ago
- ☆26Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆35Updated 9 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated 10 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆28Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆57Updated last year
- Python version of the modified Seminario method code☆16Updated 3 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆49Updated 4 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆18Updated 4 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 4 years ago
- Dihedral scanner with wavefront propagation☆31Updated 5 months ago
- ☆10Updated 4 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆54Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆44Updated 7 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆26Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆16Updated 9 years ago