Re: [AMBER] How can I do a thermodynamic integration using Simpson's rules ?

From: Hannes Loeffler <>
Date: Tue, 2 Jun 2015 14:18:43 +0100

On Tue, 2 Jun 2015 21:03:27 +0800
Jinfeng Huang <> wrote:

> Thanks for your reply! But I still puzzled whether the trapzoidal
> rule and the Simpson's rule share the same Gaussian integration. I
> have performed a TI MD with the trapzoidal rule, and now I want to
> calcu the free energy using simpson rule, should I need to do another
> TI MD with different lamda?

Now I am confused. What version are you using? Modern versions of
sander and pmemd give you the gradients in the mdout and mden files.
The user extracts them from either and plugs them into any
program/code/algorithm they wish to.


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Received on Tue Jun 02 2015 - 06:30:03 PDT
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