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 SP2)

For more information, please contact Mihail Iotov.

Journal Papers:

* Molecular Dynamics for Very Large Systems on Massively Parallel Computers

Abstract

Conference Papers:

* Million Particle Molecular Dynamics Using MPI
 Abstract
 Mihail Iotov, Kian-Tat Lim, William A. Goddard III, Sharon Brunett, Stephen Taylor