--- trunk/tengDissertation/dissertation.bib 2006/06/09 02:54:01 2840 +++ trunk/tengDissertation/dissertation.bib 2006/06/09 03:19:29 2841 @@ -536,6 +536,21 @@ Encoding: GBK year = {1967}, volume = {23}, pages = {407-436}, +} + +@ARTICLE{Brooks1983, + author = {B. R. Brooks and R. E. Bruccoleri and B. D. Olafson and D. J. States + and S. Swaminathan and M. Karplus}, + title = {Charmm - a Program for Macromolecular Energy, Minimization, and Dynamics + Calculations}, + journal = {Journal of Computational Chemistry}, + year = {1983}, + volume = {4}, + pages = {187-217}, + number = {2}, + annote = {Qp423 Times Cited:6414 Cited References Count:96}, + issn = {0192-8651}, + uri = {://A1983QP42300010}, } @ARTICLE{Brunger1984, @@ -1554,6 +1569,44 @@ Encoding: GBK year = {1977}, volume = {16}, pages = {1747-1763}, +} + +@ARTICLE{Kale1999, + author = {L. Kale and R. Skeel and M. Bhandarkar and R. Brunner and A. Gursoy + and N. Krawetz and J. Phillips and A. Shinozaki and K. Varadarajan + and K. Schulten}, + title = {NAMD2: Greater scalability for parallel molecular dynamics}, + journal = {Journal of Computational Physics}, + year = {1999}, + volume = {151}, + pages = {283-312}, + number = {1}, + month = {May 1}, + abstract = {Molecular dynamics programs simulate the behavior of biomolecular + systems, leading to understanding of their functions. However, the + computational complexity of such simulations is enormous. Parallel + machines provide the potential to meet this computational challenge. + To harness this potential, it is necessary to develop a scalable + program. It is also necessary that the program be easily modified + by application-domain programmers. The NAMD2 program presented in + this paper seeks to provide these desirable features. It uses spatial + decomposition combined with force decomposition to enhance scalability. + It uses intelligent periodic load balancing, so as to maximally + utilize the available compute power. It is modularly organized, + and implemented using Charm++, a parallel C++ dialect, so as to + enhance its modifiability. It uses a combination of numerical techniques + and algorithms to ensure that energy drifts are minimized, ensuring + accuracy in long running calculations. NAMD2 uses a portable run-time + framework called Converse that also supports interoperability among + multiple parallel paradigms. As a result, different components of + applications can be written in the most appropriate parallel paradigms. + NAMD2 runs on most parallel machines including workstation clusters + and has yielded speedups in excess of 180 on 220 processors. This + paper also describes the performance obtained on some benchmark + applications. (C) 1999 Academic Press.}, + annote = {194FM Times Cited:373 Cited References Count:51}, + issn = {0021-9991}, + uri = {://000080181500013}, } @ARTICLE{Kane2000, @@ -3165,6 +3218,35 @@ Encoding: GBK year = {1974}, author = {V.S. Varadarajan}, address = {New York}, +} + +@ARTICLE{Vincent1995, + author = {J. J. Vincent and K. M. Merz}, + title = {A Highly Portable Parallel Implementation of Amber4 Using the Message-Passing + Interface Standard}, + journal = {Journal of Computational Chemistry}, + year = {1995}, + volume = {16}, + pages = {1420-1427}, + number = {11}, + month = {Nov}, + abstract = {We have implemented a portable parallel version of the macromolecular + modeling package AMBER4. The message passing paradigm was used. + All message passing constructs are compliant with the Message Passing + Interface (MPI) standard. The molecular dynamics/minimization module + MINMD and the free-energy perturbation module Gibbs have been implemented + in parallel on a number of machines, including a Gray T3D, an IBM + SP1/SP2, and a collection of networked workstations. In addition, + the code has been tested with an MPI implementation from Argonne + National Laboratories/Mississippi State University which runs on + many parallel machines. The goal of this work is to decrease the + amount of time required to perform molecular dynamics simulations. + Performance results for a Lipid bilayer molecular dynamics simulation + on a Gray T3D, an IBM SP1/SPZ and a Gray C90 are compared. (C) 1995 + by John Wiley & Sons, Inc.}, + annote = {Ta403 Times Cited:16 Cited References Count:23}, + issn = {0192-8651}, + uri = {://A1995TA40300009}, } @ARTICLE{Wegener1979,