Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible

MCP for Rowan https://rowansci.com/

COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3

A modern and customizable python UI-library based on Tkinter

Files and utilities for protein-emoji

A JSX extension of Tilo

Jupyter kernel for the Crystal language

Exercism exercises in Python.

Ultra quick message queue and streaming server

A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.

A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase, using as a Coulomb interaction between Fukui functions-based method.

Library for dealing with computational chemistry files

Collective variables library for molecular simulation and analysis programs

A bunch of utility scripts for VMD

Data and examples of Bottino and Martínez, 2020.

Convenience functions for VMD-TCL scripting

A Terminal Emulator based on UWP and web technologies.

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

A modern file manager that helps users organize their files and folders.

Python script to download all Springer books released for free during the 2020 COVID-19 quarantine

Scripts and input files associated with docking and free energy calculations for the COVID Moonshot

Folding@home COVID-19 efforts