aa840 / ModSeminario_Py
Python version of the modified Seminario method code
☆16Updated 4 years ago
Alternatives and similar repositories for ModSeminario_Py:
Users that are interested in ModSeminario_Py are comparing it to the libraries listed below
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- ☆61Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- MLP training for molecular systems☆42Updated this week
- ☆27Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 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
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- Gromacs Topology Files for common Ionic Liquids☆19Updated 3 months ago
- Dihedral scanner with wavefront propagation☆32Updated 10 months ago
- ☆64Updated this week
- ☆57Updated 3 months ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆61Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 9 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- ☆38Updated 2 weeks ago
- Gromacs topology template generator☆15Updated 3 years ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆14Updated 4 months ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year
- Robust Equilibration Detection☆19Updated last week
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- tmQM dataset files☆50Updated 6 months ago