CCL: help needed

 Sent to CCL by: "RICHARD JILL WOOD" [rwoodphd+*]
 Hi Serena:
Not to sound lazy, but the problem is that I just don't have the "spare time" to write code, in unix, or any other language.
I work five days a week at a low paying non-computational chemistry job, and I have two days off to work on this project (which I'm not getting compensated for, obviously) a week, and I'd like to be spending my free time working on the project, as opposed to writing code for it. I'm hoping to get this data, package it together with some other calculations that I did when I was a professional computational chemist, and publish it.
 Obviously, I'm also looking for another computational chemist position.
 So, I'd appreciate any help you can offer.
 From: "Serena Povia sp422]|["
 Reply-To: "CCL Subscribers" <>
 To: "Wood, Richard L. " <>
 Subject: CCL: help needed
 Date: Mon, 1 May 2006 09:11:09 -0400
 Sent to CCL by: Serena Povia [sp422(_)]
 Dear Rich,
 I'm sorry to tell you that your problem could be *easily* solved in
 unix, writing a bash/perl script to grep the energy line you're
 interested in some way, and sort them, and go back to pick up the
 energies. It's really a matter of 50 lines of code at
 most and once it's done everything will be authomatic for the following
 if you run your calculations on a unix machine you could even run the
 analysis script on it an then get your nice data back in windows. I'm
 learning bash myself and I'll be happy to help.
 best, serena
 On Mon, 1 May 2006, Richard L. Wood wrote:
 > Sent to CCL by: "Richard L. Wood" []
 > Hi all,
> This question isn't a direct computational chemistry question, but an indirect one. So please bear with me.
> I'm trying to analyze the output of a 1 nanosecond MD calculation that I ran using the program NAMD. Since it's a text file, I could use MS Excel to open it and sort the energies from lowest to highest value, which is what I would like to do. However, MS Excel has a limit of about 65000 lines of text (or rows) that a file can contain. Mine has 2000000 lines of text, so that my file is too big. My workaround is to open the file in MS Word, and cut it into pieces that can be opened in MS Excel. Then I can find the minimum energy fro each piece, save that value, and then when done, find the overall minimum. Once I've done this, I can find the corresponding frame number in the file that contained it, go to the trajectory and save those coordinates.
> However, as you can imagine, this isn't a very efficient process. My simulation takes about 2 and half hours or so to run, while this analysis takes about two hours to do. I can therefore do about one of these in a day, as I have another non-computational "job" that I am doing. At some point, I will be running some smalled calculations, which will take much less than two hours to run, and so the analysis will take longer than the simulation!
> My question is this: does anyone know of a spreadsheat program where I can a) import a text file of more than 65000 rows easily, b) can sort a given column of that file, and c) works under Windows and is free? I've tried Quattro Pro, and all the file comes out in a single row!
 > TIA,
 > Richard>
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