paduagroup / clandpol
Polarisable force field for ionic liquids
☆12Updated 2 months ago
Alternatives and similar repositories for clandpol:
Users that are interested in clandpol are comparing it to the libraries listed below
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated 2 years ago
- 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
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- open data sets for machine learning pertaining to porous materials☆25Updated last year
- The future of Packmol☆26Updated 2 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆15Updated 7 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated last week
- Gromacs Topology Files for common Ionic Liquids☆18Updated 2 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆35Updated 3 weeks ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- python scripts useful to users of computational chemistry software☆39Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- MLP training for molecular systems☆41Updated last month
- High-throughput molecular simulation toolkit☆12Updated this week
- ☆27Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆33Updated 4 months ago
- Generate PEG topology for GROMACS and LAMMPS☆20Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆62Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- Gromacs topology template generator☆15Updated 3 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆12Updated 2 weeks ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago