Software

We have developed ANA (Easy pocket volume tracking) and NEXMD (Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations).
Please find more information below.

ANA
(Easy pocket volume tracking)

LINK

ANA

If you use ANA please cite:
Barletta.

NEXMD
Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

LINK

NEXMD
The Non-adiabatic EXcited State Molecular Dynamics (NEXMD) package has been specically developed to simulate the photoinduced nonadiabatic electronic and vibrational energy relaxation and redistribution in large multichormophoric conjugated molecules involving multiple coupled electronic excited states. The code combines the surface hopping algorithm with on the fly calculations of excited-state energies, gradients, and vibronic couplings using the Collective Electronic Oscillator (CEO) approach at the conguration interaction singles (CIS) level with the semiempirical AM1 Hamiltonian.

If you use NEXMD please cite:
NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations. W. Malone, B. Nebgen, A. White, Y. Zhang, H. Song, J. A. Bjorgaard, A. E. Sifain, B. Rodriguez-Hernandez, V. Manuel Freixas, S. Fernandez-Alberti, A. E. Roitberg, T. R. Nelson, and S. Tretiak, J. Chem. Theory Comput.,16, 9, 5771-5783 (2020).