Stars
Simple, lightweight package for genetic algorithms on molecules
Julia package for studying electron-phonon coupling
Mainly a PIMD and PIMC repository for research purposes.
Perforated lamp with pre-designed wall projection patterns
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Coarse-grained model of titrating peptides interacting with lipid bilayers
Pariser-Parr-Pople model at the Hartree-Fock level
User friendly and accurate binder design pipeline
Describe and apply transformation on molecular structures and topologies
Mirror of https://code.tecosaur.net/tec/About.jl
Efficient And Fully Differentiable Extended Tight-Binding
Geometry optimization for molecular simulation
Absolute solvation free energy calculations with OpenFF and OpenMM
Curses based ASCII molecule viewer for terminals.
Refit espaloma with energies and forces
A Matlab implementation of the Hierarchical Equations of Motion (HEOM) method for modelling open system quantum dynamics.
Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.