title: Ab initio interactive molecular dynamics on graphical processing units (GPUs).
abstract: A virtual molecular modeling kit is developed based on GPU-enabled interactive ab initio molecular dynamics (MD). The code uses the TeraChem and VMD programs with a modified IMD interface. Optimization of the GPU accelerated TeraChem program specifically for small molecular systems is discussed, and a robust multiple time step integrator is employed to accurately integrate strong user-supplied pulling forces. Smooth and responsive visualization techniques are developed to allow interactive manipulation at minimum simulation rates below five MD steps per second. Representative calculations at the Hartree-Fock level of theory are demonstrated for molecular systems containing up to a few dozen atoms.
authors.affiliation: Department of Chemistry and PULSE Institute, Stanford University , Stanford, California 94305, United States.|SLAC National Accelerator Laboratory , 2575 Sand Hill Road, Menlo Park, California 94025, United States.
authors.forename: Nathan
authors.initials: N
authors.lastname: Luehr
authors.affiliation: Department of Chemistry and PULSE Institute, Stanford University , Stanford, California 94305, United States.|SLAC National Accelerator Laboratory , 2575 Sand Hill Road, Menlo Park, California 94025, United States.
authors.forename: Alex G B
authors.initials: AG
authors.lastname: Jin
authors.affiliation: Department of Chemistry and PULSE Institute, Stanford University , Stanford, California 94305, United States.|SLAC National Accelerator Laboratory , 2575 Sand Hill Road, Menlo Park, California 94025, United States.
authors.forename: Todd J
authors.initials: TJ
authors.lastname: Martínez