AMBER Archive (2005)

Subject: Re: AMBER: TI with electrostatic decoupling at sander

From: David A. Case (case_at_scripps.edu)
Date: Tue Jan 25 2005 - 10:41:36 CST

On Tue, Jan 25, 2005, yipinl_at_umich.edu wrote:

> Can sander at Amber8/7 do the TI free energy
> calcualtion with electrostatic decoupling?

There is an example of electrostatic decoupling in the (new) TI tutorial at
the Amber web site. Basically, you have to do the calculation in two steps,
manually setting up an electrostatic part and a non-electrostatic part.

...dac

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