ebooks logo journals logo reference works logo abstract databases logo
bullet  SIGN IN Register | Why Register? | Got a Voucher? alerts   marked lists   shopping cart 

informaworld

HOME   |   SEARCH   |   BROWSE
    Issues List       Latest Issue       Forthcoming Articles       Volume 5 Issue 3 & 4       Subscribe       Article       References       Cited By       Related articles      
<< firstfirst   < prevprev   Table of contentstoc   next >next   last >>last
Publisher Logo Publication Cover
Search within this journal

Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water 

Authors: T. P. Straatsma a; J. A. McCammon a
Affiliation:   a Chemistry Department, University of Houston, Houston, Texas, USA
DOI: 10.1080/08927029008022130
Publication Frequency: 15 issues per year
Published in: journal Molecular Simulation, Volume 5, Issue 3 & 4 September 1990 , pages 181 - 192
Formats available: PDF (English)
Article Requests: Order Reprints : Request Permissions
View Article: View Article (PDF) View Article (PDF)


Abstract

A general method is suggested for the implementation of polarization in molecular dynamics simulations of small molecules. Induced dipole moments are evaluated on selected polarizability centers and represented by separation of charges. The positive polarization charges reside on the selected atoms. The negative polarization charges are treated as additional particles. The positions of these polarization charges are determined from the electrical fields due to the permanent charges of the system. Thus the induction is treated explicitly, while the higher order contributions, the polarization due to induced dipoles, are taken into account in an average way by modification of potential parameters. The forces can be evaluated for the new charge distribution in the conventional way. As an illustration of this approach initial results are reported for the development of a polarizable water model. The higher order polarization is treated in an average way by slight increase of the permanent charges as compared to the values that would give the gas phase dipole moment. The increase in CPU time is comparable to the addition of one atom per polarizable center.
Keywords: Molecular dynamics; polarization; water
view references (18) : view citations
Bookmark with:
  • CiteULike
  • Del.icio.us
  • BibSonomy
  • Connotea
  • More bookmarks
Privacy Policy | Terms & Conditions | Accessibility | RSS
FAQs in: English . Français . Español . 中文(简体和繁體)
© 2009 Informa plc