Fragment Molecular Orbital Multi-state Reactive Molecular Dynamics
Switch branches/tags
Nothing to show
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
fmr
README.md

README.md

#FMO-MS-RMD

Fragment Molecular Orbital Multi-state Reactive Molecular Dynamics

Author

Adrian W. Lange

Description

This is my interface to Q-Chem for running FMO molecular dynamics. However, since traditional FMO is not reactive, I added a cool hook to the theory that uses multiple FMO fragmentations and a model Hamiltonian, which is diagonalized to compute the energy and forces via the Hellman-Feynman theorem. This allows chemical reactions to take place between fragments, like proton transfers.

This code is only set up to work for protonated water clusters for the moment.

Also, this code only works with a development version of Q-Chem.