Re: [AMBER] Error: Unable to run flex; this is required for NAB and antechamber Please check your PATH, or install the program

From: Jason Swails <jason.swails.gmail.com>
Date: Fri, 27 Feb 2015 08:27:36 -0500

On Fri, Feb 27, 2015 at 8:25 AM, vijay kumar narsapuram <
nvijay1991.gmail.com> wrote:

> so, Is there any alternative to calculate total free energy of the 10ns
> trajectory(.dcd file)..?
>

​ParmEd never did that. You use ParmEd to create the chamber topology
file, then use that topology file with your DCD trajectory in MMPBSA.py to
calculate the binding free energy for your 10 ns trajectory. I thought
that was your original plan?

HTH,
Jason 

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Feb 27 2015 - 05:30:05 PST
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