Our implementation performs classical MD of complex molecular systems within many different ensembles (NVE, NVT, NPT, constant stress). We use reverse multiple time steps integrators and extended systems techniques to integrate the equations of motion in a continuous fashion. Also we have implemented parallel directives using the public domain Massage Passing Interface (MPI). The implementation is well suited for large molecular systems, and can be used on modern parallel computers. While there is no graphical interface the input and output is designed to be easy to use. The code is designed to be used as a computational engine and has no analysis routines built in. This combination allows for a molecular dynamics code that is efficient, fast and flexible. We present this code in hopes that it will be useful to people doing molecular dynamics. We believe that these feature make this code desirable and useful and these features are not present in standard molecular dynamics computer programs.
"The views expressed in these pages are strictly those of the author and may not necessarily represent the opinions of the University of the Sciences in Philadelphia. The author of these pages is responsible for obeying all relevant laws and USP policies including those delineated in the University Policy for Responsible Use of Computing Resources, and the Policy and Standards for Creating Web Pages."
(C) 2003
Last modified: Fri Jan 9 10:54:40 EST 2004