Re: [AMBER] free energy plot

From: David A Case <>
Date: Sun, 8 Mar 2015 13:50:18 -0400

On Sun, Mar 08, 2015, zahra khatti wrote:

>    I need plot of binding free energy as a function of
> time.How can I obtain it with

Binding free energy is not a time-dependent quantity. If you want to check
the convergence of your simulations, you could run mmpbsa several times, with
different amounts of your total trajectory. It is advisable to "reverse"
the trajectory, that is, to use increasingly large segments at the end of your

...good luck...dac

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Received on Sun Mar 08 2015 - 11:00:05 PDT
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