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606. AMSOL: An SCF Program Incorporating Free Energies in
Aqueous Solution and Semiempirical Charge Models
(Version 4.5)
*
by Christopher J. Cramer,(a) Gregory D. Hawkins,(a)
Gillian C. Lynch,(a) David J. Giesen,(a) Donald G.
Truhlar,(a) and Daniel A. Liotard(b)
(a)Department of Chemistry, University of Minnesota,
Minneapolis, MN 55455
(b)Laboratoire de Physicochemie Theorique, Universite
de Bordeaux, France
(based on AMPAC+version 2.1 by D. A. Liotard, E. F.
Healy, J. M. Ruiz, and M. J. S. Dewar and including
options from GEPOL by E. Silla, I. Tunon, and J. L.
Pascual-Ahuir)
AMSOL+version 4.5 is a semiempirical SCF package for
calculating (i) polarized wave functions, solute
energies, and free energies of solvation of neutral and
charged solutes in aqueous solution and (ii) wave
functions, energies, and class IV atomic charges for
neutral and charged molecules in the gas phase. AMSOL
carries out SCF calculations in the NDDO approximation.
Free energy of solvation terms may be added to the Fock
operator to account for aqueous solvation effects.
There are two kinds of solvation terms: CDS terms
proportional to the solvent-accessible surface area and
ENP generalized Born polarization terms based on a
distributed monopole representation of the solute
charges with dielectric screening. Both CDS and ENP
terms require the calculation of solvent-accessible
surface areas, and three options are provided: DOTS,
GEPOL, and ASA. Five parameter sets are available for
solvation calculations in version 4.5: AM1-SM1 is the
original general parameter set for general ions or
neutrals. AM1-SM1a is a more specialized parameter set
applicable to neutral molecules without hypervalent
centers, three-center bonds, or unusual hybridization
at N or O. AM1-SM2 is an improved solvation model with
a general parameter set. It is especially better for
hydrophobic effects. Am1-SM2.1 is similar to AM1-SM2,
but it allows use of the efficient and more flexible
radial quadrature schemes. PM3-SM3 is like AM1-SM2
except that, unlike the earlier versions, the PM3
parameter set is used in the solute Hamiltonian instead
of the AM1 parameter set. Parameters are available for
H, C, N, O, F, P, S, Cl, Br, and I in all solvation
models.
AMSOL may also be used for AM1 and PM3 calculations
without solvent. In these calculations the CM1A and
CM1P charge models may be used to calculate class IV
atomic charges, if desired.
The solvation and charge models are described further
in the following references:
AM1-SM1 and AM1-SM1a: "General Parameterized SCF
Model for Free Energies of Solvation in Aqueous
Solution," C. J. Cramer and D. G. Truhlar, Journal
of the American Chemical Society 113, 8305-8311,
9901(E) (1991).
AM1-SM2: "An SCF Solvation Model for the
Hydrophobic Effect and Absolute Free Energies of
Aqueous Solvation," C. J. Cramer and D. G.
Truhlar, Science 256, 213-217 (1992).
PM3-SM3: "PM3-SM3: A General Parameterization for
Including Aqueous Solvation Effects in the PM3
Molecular Orbital Model," C. J. Cramer and D. G.
Truhlar, Journal of Computational Chemistry 13,
1089+1097 (1992).
overview: "AM1-SM2 and PM3-SM3 Parameterized SCF
Solvation Models for Free Energies in Aqueous
Solution," C. J. Cramer and D. G. Truhlar, Journal
of Computer-Aided Molecular Design 6, 629+666
(1992).
ASA algorithm and other computational improvements
introduced in versions 4.0 and 4.1: "Improved
Methods for Semiempirical Solvation Models," D. A.
Liotard, G. D. Hawkins, G. C. Lynch, C. J. Cramer,
and D. G. Truhlar, Journal of Computational
Chemistry, in press. Preprints are available from
Research Reports Coordinator, Supercomputer
Institute, 1200 Washington Avenue South,
Minneapolis, MN 55415; request UMSI preprint
number 94/143.
CM1A and CM1P: "Class IV Charge Models: A New
Semiempirical Approach in Quantum Chemistry," J.
W. Storer, D. J. Giesen, C. J. Cramer, and D. G.
Truhlar, to be published in Journal of
Computational Chemistry. Preprints are available
from Research Reports Coordinator, address above;
request UMSI preprint number 94/144.
AMSOL+version 4.5 is written in FORTRAN 77 with the
INCLUDE extension. It has been tested on Cray-2, Cray
X-MP-EA, and Cray Y-MP C90 computers with the UNICOS
7.C.3 and 7.0.5 versions of Unix and the cft77
compiler, on a DEC 3000/500X AXP workstation with the
OSF Unix operating system version 1.3 and the f77
compiler, on an IBM RS/6000 workstation with the AIX
Unix operating system version 3.2.3 and the xlf
compiler, on a Sun SPARCStation SLC with the SunOS
operating system 4.1.2 and the f77 compiler, and on an
IRIS 4D workstation with the IRIX Unix operating system
version V.3.
AMSOL+version 4.5 is distributed as a set of 137 files,
including C shell scripts for compiling and linking,
for interactive job submission, and for submitting
batch jobs under the NQS queuing system. The
distribution also includes a brief on-line manual
(ASCII documentation file), and a Postscript version of
an AMPAC+version 2.1 documentation file, a 4x-run test
suite, and a set of subroutines with Cray library calls
which may be used to make a partially optimized Cray
version, called version 4.5c. AMSOL+versions 4.5 and
4.5c are copyrighted but not licensed. Usage of the
code implies acceptance of a user agreement not to
redistribute it except to co-workers.
FORTRAN 77 with INCLUDE extension; portable Unix
version (AMSOL+version 4.5) and Cray version
(AMSOL+version 4.5c)
Lines of FORTRAN code: 34,107
Total length of distribution files, including FORTRAN
code, optional C timing utility, Unix scripts, test
suite, and documentation files: 66,570 lines
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