Coarse-grained mapping and parametrisation for the Martini 3 forcefield

A Benchmark Implementation of COSMO-SAC

Accurate prediction of protein pKa with representation learning

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

A system-level, binary package and environment manager running on all major operating systems and platforms.

Partial Charge assignment for Molecular Dynamics

Generate coarse-grained molecular dynamics models from atomistic trajectories.

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

The official sources for the RDKit library

Collection of tools for easy verification of the titratable martini parameters.

Tutorials to learn how to work with the RDKit

Martini 3 small-molecule database

Automatic MARTINI parametrization of small organic molecules

Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.

Describe and apply transformation on molecular structures and topologies

library of vesicles with the Dry Martini force field

Mapping from Coarse Grain Models to Atomistic (and Back)

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems

This code can convert lammps data into the format required by Tip4p ,that is , O-H-H.