Hi Jason,
Thanks for your reply. So that means I need to write my script to get my energy autocorrelation function?
Thanks,
Yao
________________________________
From: Jason Swails <jason.swails.gmail.com>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Thursday, October 6, 2011 10:09 AM
Subject: Re: [AMBER] Total Energy Autocorrelation Function
ptraj can't read mdout files -- only trajectories.
On Thu, Oct 6, 2011 at 1:06 PM, Yao Yao <yao0o.ymail.com> wrote:
>
>
>
>
> Hi,
>
> I am extracting the total energy from my trajectory
> by using process_mdout.perl.
> After that, I am interested in calculating the autocorrelation function of
> the total energy.
> Since mdout files have some format, I am wondering if I need to write
> another perl script or I can use some
> flag options in ptraj.
>
> Thanks,
>
> Yao Yao
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Oct 06 2011 - 11:00:03 PDT
