AMBER: TI with electrostatic decoupling

From: Nelson Fonseca <nfonseca.dq.ua.pt>
Date: Tue, 23 Nov 2004 09:56:44 +0000

Experience is what you get when you don't get what you
want.

                      -- Dan Stanford--

Dear All,

In order to run a TI free energy calculation with sander,
with electrostatic decoupling, I should run 2 separate
jobs. In the first one, the cahrges are perturbated and in
the last one, the atom type parameters.
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.
Should the inicial geometry from the path AŽ --> B
correspond to the last geometry A --> AŽ where the charges
were changed?


Thanks in advance to all


Regards,

Nelson Fonseca
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Nov 23 2004 - 10:53:00 PST
Custom Search