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

From: Hannes Loeffler <>
Date: Tue, 2 Jun 2015 10:43:52 +0100

On Tue, 2 Jun 2015 17:20:25 +0800
Jinfeng Huang <> wrote:

> Dear amber users:
> I want to use Simpson's rules to do a thermodynamic integration
> using amber14. However I can only find statements about trapezoidal
> rule in amber14 manual. So, I confused weather can achieve this goal
> using amber14 and how to do it. Any help is highly appreciated!

When you do TI you are calculating the gradient of the (potential)
energy with respect to lambda. To obtain the free energy from this you
need to integrate this in [0,1]. The trapzoidal rule, just like the
Simpson's rule, are approximative techniques to compute an integral
from discrete data. Various mathematical software or programming
languages can do that.

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Received on Tue Jun 02 2015 - 03:00:03 PDT
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