Hi, I am trying to make a water molecule "disappear" from bulk.
I don't understand if I should perturb its atoms so that its charge and
VanDer Waals parameters are 0 in its perturbed state, or whether I should
create new atoms: DH, DO (dummy Hydrogen and Dummy Oxygen) that have these
properties, and perturbed the selected water into becoming this
dummy-water.
Is it the same?
Thanks a lot!
Paula.
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Paula M. Petrone
Graduate Research
Assistant
MS K710, T-10
Theoretical Division
Los Alamos National Laboratory
Los Alamos, NM 87545
Tel: 505/665-0748
Fax: 505/665-3493
E-mail: ppetrone_at_lanl.gov
Received on Fri Jan 31 2003 - 15:49:52 PST
