AMBER Archive (2005)

Subject: Re: AMBER: TI in Amber8

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 03 2005 - 10:04:45 CDT

On Fri, Jun 03, 2005, ???? ?? wrote:
>
> I am a new Amber8 user. In amber 8 manual , I find there is only TI in amber
> 8 ,but FEP can not be used. What I said is true?

yes.

> When following the FEP/TI
> example" Valine to Alaine Free Energy determination" in internet web, But I
> can not get the right result.

We are in the process of making more free energy tutorials. In fact, the
"valine to alanine" example is no longer at the Amber web page, as far as I
can see(?). Try the thermodynamic integration tutorial (toluene) at
http://amber.scripps.edu first. That may answer some of your questions.

...dac

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