cmelab / grits

A toolkit for working with coarse-grain systems

GRiTS : Grits Reduces/Restores Topology with SMILES

GRiTS is a toolkit for working with coarse-grain systems. It uses mBuild to build up molecules and SMILES chemical grammar to facilitate the mapping from fine-to-coarse and coarse-to-fine.

Installation

Using a container

To use GRiTS in a prebuilt container (using Apptainer), run:

apptainer pull docker://ghcr.io/cmelab/grits:latest
apptainer run grits_latest.sif python

Or using Docker, run:

docker pull ghcr.io/cmelab/grits:latest
docker run -it cmelab/grits:latest

Micromamba install

To create a local environment with micromamba, run:

micromamba create grits -f environment.yml
micromamba activate grits