Massive Materials Simulations
(with Guangua Gao and Tahir Caigin)
I maintain and port to other platforms our research groups' molecular
dynamics program and analysis utilities. The current program handles
generic forcefields (e.g. amber, dreiding, UFF) and features
minimizer and dynamics mover (NVT and NVE currently, NPT is under
way.) Other planned features include adding the NEIMO method for
incresing the timestep of rigid structures. Working versions are
available for KSR, SGI, SGI PC, Intel Paragon/Delta. Work is under way
to get an MPI port working on Cray T3D and other MPP computers (eg. IBM
For more information, please contact Mihail Iotov.
Molecular Dynamics for Very Large Systems on Massively Parallel Computers
Kian-Tat Lim, Mihail Iotov, Richard B. McClurg,Nagarajan Vaidehi,
Sharon Brunett and Stephen Taylor
Submitted to Journal of Computational Chemistry.
Million Particle Molecular Dynamics Using MPI
Mihail Iotov, Kian-Tat Lim, William A.
Goddard III, Sharon Brunett, Stephen Taylor