|
345. GHMC: A Computer Program for Generating Hydrogen Atom
Positions
by Thomas C. W. Mak, For-Che Mok and John S. Tse,
Department of Chemistry, The Chinese University of Hong
Kong, Shatin, N. T., Hong Kong
In many X-ray analyses of organic structures,
especially in the older literature, the positions of
hydrogen atoms are not reported. Often the missing
information is required for considerations of molecular
geometry, hydrogen bonding, and wide-line NMR studies.
A FORTRAN IV program, based on reasonable structural
assumptions, has been written to deduce the expected
positions of hydrogen atoms which belong to aromatic
ring systems, methylene groups, amide groups and
peptides. The input consists of unit-cell dimensions,
coordinates of non-hydrogen atoms, and structural
parameters (e.g., C-H bond length, C-N-H bond angle,
etc.) to be specified by the user. The program
produces a listing of the fractional coordinates of all
generated hydrogen atoms.
FORTRAN IV (IBM 370/370)
Lines of Code: 355
Recommended Citation: T. C. W. Mak et al., QCPE 11,
345 (1978).
|
