From owner-chemistry%!at!%ccl.net Mon May  1 13:55:00 2006
From: "Igor Filippov Contr igorf++helix.nih.gov" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: help needed
Message-Id: <-31645-060501123015-9388-y5b7V/ULBD9myz8aGrzN/g**server.ccl.net>
X-Original-From: "Igor Filippov [Contr]" <igorf _ helix.nih.gov>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain
Date: Mon, 01 May 2006 11:03:03 -0400
Mime-Version: 1.0


Sent to CCL by: "Igor Filippov [Contr]" [igorf||helix.nih.gov]
A 5 line perl script would do that in no time at all. It will take 5
minutes to write a script and another 5 to run it, why waste time with
spreadsheet programs and **shudder** MS-Word ???

Igor

On Mon, 2006-05-01 at 10:31 -0400, Jozsef Csontos jozsefcsontos_-
_creighton.edu wrote:
> Sent to CCL by: Jozsef Csontos [jozsefcsontos{}creighton.edu]
> Hi,
> 
> I can imagine that gnumeric doesn't have this "excel" limitation, but
> I'm not sure, so why don't you check it. It has ported to windows, too.
> 
> Good luck,
> 
> Jozsef
> On Mon, 2006-05-01 at 08:34 -0400, Richard L. Wood rwoodphd:msn.com
> wrote:
> > Sent to CCL by: "Richard L. Wood" [rwoodphd##msn.com]
> > 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> 
> > 
> >