QM/MM development
QM/MM tutorials
Molecular Dynamcics simulations of exciton polaritons
A fork of GROMACS in which we have implemented a QM/MM extension of the Tavis-Cummings Hamiltonian for describing strong coupling between an arbitrary number of molecules and the confined electromagnetic fields of optical resonators is available from github:
Molecular Dynamics at constant pH
Until the algorithms we developed for performing MD simulations at constant pH are fully supported in the release versions of GROMACS, a fork is available at gitlab:
Inserting membrane proteins
We have written a small program to insert a protein into equilibrated lipid bilayer systems. We hope it will be useful for your research.