AMBER Archive (2004)

Subject: Re: AMBER: TI with electrostatic decoupling

From: Chunhu Tan (tanc_at_uci.edu)
Date: Tue Nov 23 2004 - 13:01:48 CST

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
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> 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.

Regards,
Chunhu

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