Ianiusha / Uselfuls_Scripts
python scripts useful to users of computational chemistry software
☆39Updated 2 years ago
Alternatives and similar repositories for Uselfuls_Scripts:
Users that are interested in Uselfuls_Scripts are comparing it to the libraries listed below
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- Force field for ionic liquids☆60Updated 6 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated last week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- ☆61Updated last month
- Gromacs to Lammps simulation converter☆72Updated last year
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆20Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆55Updated last week
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- ☆34Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months 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
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆70Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 4 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 6 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
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated last week
- VMD plugin for manipulating topology information☆34Updated 3 weeks ago
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- ☆26Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆83Updated last month
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆39Updated last year