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Masoud Nahali
masoudnahali@gmail.com

Thanks for your detailed answer and helpful comments.

Best Wishes

Masoud
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Masoud Nahali, Sharif University of Technology


On Thu Feb 10 '11 4:30pm, Pedro Silva wrote
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>>NONVDW(1)=1,9,2,9,3,9,4,9,1,15,2,15,3,15,4,15

>means: add bonds between atoms 1 and 9, 2 and 9, 3 and 9, 4 and 9, 1 and 15, 3 and 15, 4 and 15

>"is it necessary that we connect the all adsorbate atoms to the surface ?"

>No. Usually a few will be enough

>"which atoms should be connected to the surface by NONVDW ?"

>I would choose three or 4 atoms (not very close to each other)

>"Does FF optimize the bonds that were not prepared by NONVDW ? "

>The NONVDW bonds are also optimized. ALL bonds not frozen ezplicitly in ifzmat are optimized.