AMBER Archive (2003)

Subject: Gibbs dummy atom

From: Paula Petrone (ppetrone_at_atlas.lanl.gov)
Date: Fri Jan 31 2003 - 17:49:52 CST

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.
------------------------------------------------------
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