Subject: Call for papers, Enhanced sampling techniques

From: "Adrian E. Roitberg" <[email-masked]>
Date: Wed, 03 Oct 2001 10:03:24 -0400

From: Carlos Simmerling and Adrian E. Roitberg

"Enhanced Sampling Methods for Molecular Dynamics and Monte Carlo
Simulations"

A CALL FOR PAPERS
2002 Spring National ACS Meeting (April 7-11) !!!
COMP Division

***** SUBMISSION DEADLINE: November 12, 2001 *****

The symposium "Enhanced Sampling Methods for Molecular Dynamics and
Monte Carlo Simulations" will be held as part of the COMP division
program
at the 2002 Spring National ACS Meeting (April 7-11, 2002) in
Orlando, FL.

Advances in the areas of Monte Carlo and Molecular
Dynamics permit the study of structures, their energetics and
transitions between them
on an almost routine basis. However, with energy barriers of
several kcal/mol separating energy minima, the cost in computer time
required to sample
phase space in an appropiate way using traditional MC or MD is
prohibitive.
Hence, one must think of methods that "enhance" sampling, meaning
improving this
exploration of phase space. Some of these methods are approximate, while
other solve exact
equations of motions in more clever or efficient manner. This symposium
will focus on both
types of approaches.

Some examples of relevent areas are Multiple Time Step approaches,
Generalized Ensemble Simulations (e.g. Multicanonical Methods), Locally
Enhanced Sampling,
Replica Exchange, etc.

We are asking for papers in any of these areas; they can describe
development and
testing of novel methods or application of these approaches to systems
of interest.

The on-line system at http://oasys.acs.org should be used to submit
abstracts of suitable
papers. Go to the COMP section for a complete list of symposia offered
in Orlando.

**** NOTE: THE SUBMISSION DEADLINE IS NOVEMBER 12, 2002 ****

Please distribute this information to other researchers in industry,
academia, and national labs.  Thank you for your consideration.

Dr Adrian E. Roitberg                         Dr. Carlos L. Simmerling
Quantum Theory Project                        Department of Chemistry
University of Florida                         SUNY at Stony Brook
P.O.Box 118435                                Stony Brook, NY 11794-3400

Gainesville, FL                               Web:
http://comp.chem.stonybrook.edu/carlos
Tel: (352) 392-6972                           Tel: (631) 632-1336
Fax: (352) 392-8722                           Fax: (631) 632-1555
Email: [email-masked]                     Email:
[email-masked]

--
                           Dr. Adrian E. Roitberg
            Quantum Theory Project and Department of Chemistry

    University of Florida           PHONE 352 392-6972
    P.O. Box 118435         FAX   352 392-8722
    Gainesville, FL 32611-8435         Email [email-masked]

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