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AMSOL At ABCC

Name:	AMSOL
Version(s):	6.7.1
Category:	Quantum Chemistry
Author(s)/Vendor(s):	Gregory D. Hawkins, David J. Giesen, Gillian C. Lynch, Candee C. Chambers, Ivan Rossi, Joey W. Storer, Jiabo Li, Tianhai Zhu, and Paul Winget Department of Chemistry and Supercomputer Institute University of Minnesota, Minneapolis, Minnesota 55455-0431, USA Daniel Rinaldi Laboratoire de Chimie Theorique Universite de Nancy I Vandoeuvre-Nancy 54506, France Daniel A. Liotard Laboratoire de Physico-Chimie Theorique Universite de Bordeaux I 33405 Talence, France Christopher J. Cramer and Donald G. Truhlar Department of Chemistry and Supercomputer Institute University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
Program Description:	AMSOL is a semiempirical quantum chemistry program that includes the MINDO/3, MNDO, AM1, and PM3 gas-phase Hamiltonians, the CM1A, CM1P, CM2/AM1, and CM2/PM3 charge models for calculating partial atomic charges, the SM1-SM5.42R solvation models for calculating free energies of solvation in water, the SM4 solvation model for calculating free energies of solvation in alkanes, and the SM5.42R, SM5.4, SM5.2R, and SM5.0R solvation models for calculating free energies of solvation in any organic solvent. Most of the solvation models are based on the AM1 and/or PM3 Hamiltonians; the SM5.2R model is also available with the MNDO Hamiltonian. AMSOL can also accept user-specified specific reaction parameters.
Computer platform(s):	SGI
Location:	/usr/local/fbscapp/amsol6.7.1
Access:	Account on ABCC's SGI systems is required to use AMSOL. To start the program: set path = ($path /usr/local/fbscapp/amsol6.7.1) amsol
Documentation:	Manual in the pdf format is available on the website.
Web Site:	http://comp.chem.umn.edu/amsol/
ABCC Contact Person:	Karol Miaskiewicz miaskiew@ncifcrf.gov 301-8465664
Created By:	miaskiew
Created Time:	2001-10-31
Updated By:	miaskiew
Updated Time:	2002-05-30