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