Re: [AMBER] TI on gpus

From: David A Case <>
Date: Thu, 5 Dec 2019 08:58:10 -0500

On Wed, Dec 04, 2019, Debarati DasGupta wrote:
>For numerical integration of the integrand, is there a script ( compute
>using Simpson’s rule) provided?

I don't think so: you are expected to carry out the numerical
integration yourself. (There may be some scripts that do this, but I
highly recommend that, at least at the beginning, you do this step
yourself, so that you are sure what is going on.

>On page 425, Table 21.1 has a maximum of 12 lambdas and corresponding
>weights, what happens if I use 20/30 say 35 lambda values for convergence
>and accuracy.

You could run a Google search on "Gaussian quadrature". But by the time
you get to 20 to 30 points, you probably can just use equally-spaced


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Received on Thu Dec 05 2019 - 06:00:09 PST
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