CCL: help needed
- From: donna~!~dbkonline.com
- Subject: CCL: help needed
- Date: Mon, 01 May 2006 07:53:38 -0500
Sent to CCL by: donnadbkonline.com
Quoting "Richard L. Wood rwoodphd:msn.com"
What about a perl script or something ?
When we did MD simulations of huge trajectories that's what we did... you can
either do it on the fly - if you just want to get the lowest ... or create a
database a sort it.
DBK Development, LLC
Sent to CCL by: "Richard L. Wood" [rwoodphd##msn.com]
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
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"
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