The most atomic way to train and run inference for a GPT in 100 lines of pure, dependency-free Julia.

Trajectory surface hopping code

A fork of packmol_memgen from AmberTools, a PACKMOL wrapper for packing proteins into membranes, aimed to be minimal, mordernized and self-contained.

Nanosystem Simulation Library (NSL) implements statistical simulations for systems on the nanoscale

Simple, lightweight package for genetic algorithms on molecules

AutoDock Vina

Julia package for studying electron-phonon coupling

A package for writing plot recipes in Gaston.

Mainly a PIMD and PIMC repository for research purposes.

PIMD for both vi>0 and vi<0

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

Random Integrators for many-body quantum systems

Curses based ASCII molecule viewer for terminals.

A simple X11 molecular viewer