Modeling hydroxyl and water H atoms
- 1 June 1999
- journal article
- Published by International Union of Crystallography (IUCr) in Journal of Applied Crystallography
- Vol. 32 (3) , 563-571
- https://doi.org/10.1107/s0021889899002666
Abstract
The coordinates of hydroxyl (alcohol, phenol,etc.) and water H atoms can be easily calculated, within acceptable approximation, by combined geometric and force-field calculations on the basis of hydrogen-bonding interactions. To perform this kind of calculation the computer programHYDROGENhas been developed.Keywords
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