GAMESOL Home Page

September 18, 2002

GAMESOL-v.3.1

James D. Xidos, Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Jason D. Thompson, Yao-Yuan Chuang, Patton L. Fast,
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, U. S. A.

Daniel A. Liotard,
Laboratoire de Physico-Chimie Theorique, Universite de Bordeaux 1, 351 Cours de la Liberation, 33405 Talence Cedex, France

Daniel Rinaldi,
Laboratoire de Chimie Theorique, Universite de Nancy 1, Vandoeuvre-Nancy 54506, France

Christopher J. Cramer, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, U. S. A.
 
 

Abstract

GAMESOL-v.3.1 is a module for the incorporation of the SM5.42 solvation model into GAMESS code.
GAMESOL-v.3.1 adds the following capabilities to GAMESS:
  • Löwdin partial atomic charges for gas-phase and liquid-phase calculations
  • Redistributed Löwdin population analysis (RLPA) partial atomic charges for gas-phase and liquid-phase calculations
  • CM2 Class IV charges for gas-phase and liquid-phase calculations
  • CM3 Class IV charges for gas-phase and liquid-phase calculations
  • Generalized Born electrostatic solvation model using Löwdin, RLPA, CM2, or CM3 partial atomic charges
  • SM5.42R/HF and SM5.42R/HF solvation models
  • NDDO-SRP method

  • Executive Summary

    GAMESOL-v.3.1 Users Manual

  • PDF format
  • To obtain GAMESS:

    The GAMESS package is a licensed code available from the Gordon research group at Iowa State University. For further information see the GAMESS homepage.

    Software:

    The GAMESOL package is available for downloading (Web access only) at the University of Minnesota. To obtain GAMESOL from Minnesota, print, fill out, and sign the license below and fax it to Donald G. Truhlar at 612-626-9390. You will then receive the password required for downloading by email. GAMESOL distribution at Minnesota is currently being handled by Software Manager.

    Known bug:

    There is one known bug in GAMESOL, version 3.1.  liquid-phase analytical gradients of the generalized Born free energy or the SM5.42 free energy calculated from any unrestricted wave functions are incorrect.

    More:

    Links to other pages of interest:


    Updated: September  18, 2002

    Updated by: Software Manager