Re: AMBER: TI with electrostatic decoupling

From: Chunhu Tan <>
Date: Tue, 23 Nov 2004 11:01:48 -0800

Hi, Nelson,

> My question is if starting, for example from state A to reach state B, I
> should pass throug an intermediary state AŽ, in such a way that from A -->
> AŽ the charges are perturbated and from AŽ --> B only the atom type are
> changed or if I can reach state B from another way, A -->B, where the
> charges are perturbated and starting again
> from the same point A --> B, where only the atom types are perturbated.

       As you have known, bad close interaction will happen again.

> Should the inicial geometry from the path AŽ --> B correspond to the last
> geometry A --> AŽ where the charges were changed?

       Yes, I think so.


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Received on Tue Nov 23 2004 - 19:53:00 PST
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