CCL: help needed
- From: Charles McCallum <mmccallum#,#pacific.edu>
- Subject: CCL: help needed
- Date: Tue, 2 May 2006 06:29:03 -0700
Sent to CCL by: Charles McCallum [mmccallum|-|pacific.edu]
I'd also chime in here and say do it in perl or python or....
The amount of time you will fight with excel or whatever is not at
all worth it, and if
you learn even a little bit of perl (or python or...), you will be
able to do things on the fly
whenever it is called for. I recently thought that Excel would do
such a chore for me, especially
since my wife is in business and is an excel whiz (thought she could
help); No go. Excel
simply can't program in the flexible way that perl can. I had to
learn some new perl constructs
(my perl is/was extremely rusty), but in an hour or two, the complex
sorting was done, and since
I did this with a student, he understands the programming to.
As others have said, not the answer you wanted to hear, but perhaps
the best solution overall.
Cheers,
Mike
On May 1, 2006, at 5:22 AM, 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
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--
C. Michael McCallum http://www.pacific.edu/college/
chemistry/McCallum/cmccallum.html
Associate Professor
Department of Chemistry, UOP
mmccallum .at. pacific .dot. edu (209) 946-2636 v /
(209) 946-2607 fax