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410. BIGSTRN-2: Empirical Force-Field Calculation
by Daniel J. Iverson and Kurt Mislow, Department of
Chemistry, Princeton University, Princeton, New Jersey
08540
Program BIGSTRN-2 performs geometry optimizations of
organic molecules (up to 100 atoms), modeled by the
empirical force-field technique. Analytical
derivatives of the energy with respect to Cartesian
coordinates are used in steepest descent and variable
metric1 minimization procedures, thus yielding a strict
mathematical criterion for the detection of extrema on
the energy hypersurface.2 Second derivative
information, approximated during the variable metric
minimization, may be used in standard matrix
diagonalization packages to determine the eigenvalues
and eigenvectors.For a discussion of other
information obtainable from the first and second
derivatives, see reference 2.
In addition, BIGSTRN-2 contains all the features of its
predecessor (BIGSTRN, QCPE 348), including corrections
to a number of program deficiencies present in BIGSTRN.
These common features include a choice of five force
fields, programmed using parameters and equations
reported in the literature. The default force field is
based on the alkane parameters of Allinger,3 extended
to include alkenes,4 arenes,5 carbonyls,6 silanes,7 and
polysilanes.8 The other available force fields are (a)
Engler-Andose-Schleyer9; (b) Bartell's MUB-210; (c)
Allinger 1973 (MMI)11; and (d) Allinger 1977 (MM2)12.
Additional features include the ability (a) to define
new parameters at runtime (NOTE: If not parameterized
for a particular interaction, a message to that effect
is returned--with the exception of biphenyl
interactions, which are not handled correctly.); (b) to
freeze torsion angles at specified values; (c) to
couple the rotation of up to ten (10) groups; (d) to
freeze Cartesian coordinates; and (e) to perform rigid
rotations.
Program SCOORD-2 will transform internal coordinates
(bond lengths, bond angles, and torsion (dihedral)
angles) to Cartesian coordinates in a format suitable
for BIGSTRN-2.
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References:
1. B. A. Murtagh and T.W.H. Sargent, Comput. J., 13,
185 (1970).
2. O. Ermer, Struct. Bond., 27, 161 (1976); R. L.
Hilderbrandt, Computers & Chemistry, 1, 179 (1977).
3. N. L. Allinger, M. T. Tribble, M. A. Miller, and
D. W. Wertz, J. Am. Chem. Soc., 94, 5734 (1972).
4. N. L. Allinger and J. T. Sprague, J. Am. Chem.
Soc., 94, 5734 (1972).
5. J. D. Andose and K. Mislow, J. Am. Chem. Soc., 96,
2168 (1974).
6. N. L. Allinger, M. T. Tribble, and M. A. Miller,
Tetrahedron, 28, 1173 (1972).
7. M. T. Tribble and N. L. Allinger, Tetrahedron, 28,
2147 (1972).
8. J. P. Hummel, J. Stackhouse, and K. Mislow,
Tetrahedron, 33, 1925 (1977).
9. E. M. Engler, J. D. Andose, and P. v. R. Schleyer,
J. Am. Chem. Soc., 95, 8005 (1973).
10. S. Fitzwater and L. S. Bartell, J. Am. Chem. Soc.,
93, 5107 (1976); L. S. Bartell, J. Am. Chem. Soc.,
99, 3279 (1977).
11. N. L. Allinger, Adv. Phys. Org. Chem., 13, 1
(1976); N. L. Allinger, et al., QCPE 11, 318 (1976).
12. N. L. Allinger, J. Am. Chem. Soc., 99, 8127
(1977).
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FORTRAN IV (IBM H or H Extended Compiler Only)
Lines of Code: 8600
Recommended Citation: D. J. Iverson and K. Mislow,
QCPE 13, 410 (1981).
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