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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). |