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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
VDW — Specify an element’s van der Waals radius.
VDW(atomic_symbol)=n.n
COSMO calculations uses the van der Waals radius of each atom to build the solvation surface around the molecule. This keyword allows the user to set the default van der Waals radius to n.n for the element with the specified atomic number. For example, to set the van der Waals radius of carbon to 1.6, the keyword would read “VDW(C)=1.6”. The VDW keyword can be specified once for each element.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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VECTORS |