CCL: help needed

 Sent to CCL by: Charles McCallum [mmccallum|-|]
 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.
 On May 1, 2006, at 5:22 AM, 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!
-= This is automatically added to each message by the mailing script =- To recover the email address of the author of the message, please change> Conferences: conferences/
Search Messages: (login: ccl, Password: search)> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- +-+-+
C. Michael McCallum chemistry/McCallum/cmccallum.html
 Associate Professor
 Department of Chemistry, UOP
mmccallum .at. pacific .dot. edu (209) 946-2636 v / (209) 946-2607 fax