CALC-OH
CALC-OH
This program provides a way to determine hydroxyl and water hydrogen positions
when diffraction data are not good enough. It calculates the hydroxyl and
water H coordinates on the basis of hydrogen bonding geometry and energy considerations.
Atomic charges are estimated by the method of
D.W. Smith (1990). J.Chem.Ed.,67, 559-562. The H atom coordinates are
written to a file HATOMS.OUT from where they may be pasted into the RES
or INS file.
A full description of this program is given in the document
CALC-OH.PDF (program manuals) taken from M. Nardellli (1999),
J. Appl. Cryst. 32, 563-571.
Professor M. Nardelli
Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica
e Chimica Fisica della Universita' di Parma, Centro di Studio per
la Strutturistica Diffrattometrica del CNR.
Viale delle Scienze 78, I-43100 Parma, Italy.
E-mail: nardelli@ipruniv.cce.unipr.it