Hi Carlos,
I have existing MD output. I will try what you suggest.
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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>
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Received on Thu Feb 18 2010 - 05:00:05 PST
