Re: [AMBER] Determination of percentage population

From: David A Case via AMBER <>
Date: Wed, 4 Jan 2023 09:27:12 -0500

On Fri, Dec 30, 2022, Dulal Mondal via AMBER wrote:
>I am running Umbrella Sampling. From this I get the PMF curve. My question
>is how can I calculate the percentage population from the pMF curve?

The relation between populations and PMF is this:

       rho(x) = exp( -PMF(x)/kT )

To get the population between x1 and x2, integrate the above expression
between these limits.

To get the normalzation factor, integrate the expression from the smallest
to the largest value.

To get the percent populuation, divide the first result by the second.

....good luck...dac

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Received on Wed Jan 04 2023 - 06:30:03 PST
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