Quick StartΒΆ

The MoSDeF software is comprised the following packages:
  • mBuild – A hierarchical, component based molecule builder

  • foyer – A package for atom-typing as well as applying and disseminating forcefields

  • GMSO – Flexible storage of chemical topology for molecular simulation


foyer and GMSO are used together with mBuild to create all the required files to conduct the simulations. Run time parameters for a simulation engine need to be created by the user.

In the following examples, different types of simulation boxes are constructed using the MoSDeF software.

Molecular simulations are usually comprised of many molecules contained in a box (NPT and NVT ensembles), or boxes (GEMC and GCMC ensembles). The mBuild library allows for easy generation of the simulation box or boxes utilizing only a few lines of python code.

The following tutorials are available either as html or interactive jupyter notebooks.