AmYingLi / GA4AMOEBALinks
Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
☆12Updated 7 years ago
Alternatives and similar repositories for GA4AMOEBA
Users that are interested in GA4AMOEBA are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 3 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆63Updated last week
- ☆17Updated 4 years ago
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- ☆28Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ☆10Updated 5 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆30Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 7 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆45Updated 5 years ago
- Depiction of Potential Energy Surfaces☆17Updated 3 weeks ago
- MLP training for molecular systems☆54Updated last month
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- ☆32Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆57Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆62Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated this week