Re: [AMBER] Estimate error for TI calculations

From: Jason Swails <>
Date: Wed, 31 Jul 2013 23:12:33 -0400

On Wed, Jul 31, 2013 at 5:43 PM, Kumar Sonu

> Hi Jason,
> Thanks for your reply!
> But I am not able to figure it out how should I input my output to pymbar.

You need to re-run your TI with the ifmbar flag set.

> where can I find this script??

It is released with AmberTools 13. It should be in $AMBERHOME/bin. I
believe it is used like yourfile.mdout > mbar_stats.dat

but you may have to experiment.

Good luck,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Wed Jul 31 2013 - 20:30:02 PDT
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