adjust the number in the awk part- that tells it what column to print,
On Thu, Feb 18, 2010 at 7:47 AM, Beale, John <John.Beale.stlcop.edu> wrote:
> Hi Carlos,
>
> I tried using grep and awk as you suggested. The vdw.data file that I
> get has just a column of equal signs running down the left side of the
> page. Any ideas?
>
> Thanks!
>
> John
>
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Carlos Simmerling
> Sent: Thursday, February 18, 2010 6:41 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] Script
>
> hi john-
> do you have an existing MD output, or want to postprocess something?
> if existing output, I've found that using grep and awk are easiest for
> me.
>
> for example:
>
> grep VDWAALS md.out | awk '{print $3}' > vdw.data
>
>
> On Thu, Feb 18, 2010 at 7:35 AM, Beale, John <John.Beale.stlcop.edu>
> wrote:
>
> > I am hoping that someone will be willing to help me. I am just
> learning
> > to write scripts and what I need to do is beyond me for right now. I
> am
> > using the script "process_mdout.perl". I would like to modify this
> > script so that it outputs VDWAALS energy over the trajectory of an MD
> > simulation. I would be grateful if someone could modify the script to
> do
> > this and post it or send it to me. Thanks!
> >
> >
> >
> > John M. Beale, Ph,D,
> >
> > Associate Professor of Medicinal Chemistry
> >
> > St. Louis College of Pharmacy
> >
> > 4588 Parkview Place
> >
> > St. Louis, Missouri 63110
> >
> > (314)-446-8461
> >
> > Cell: (314)-315-0409
> >
> > FAX (314) 446-8460
> >
> > jbeale.stlcop.edu
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
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Received on Thu Feb 18 2010 - 05:00:07 PST
