From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Fri Nov 13 2009 - 21:47:31 CST
On Fri, Nov 13, 2009 at 22:17, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
> On Fri, 2009-11-13 at 21:31 +0100, Bjoern Olausson wrote:
>> On Fri, Nov 13, 2009 at 19:57, Christi Young <cwhittin_at_mail.usf.edu> wrote:
>> > Oh, I think the output file is column, but I make my new file white space. I
>> > am not really sure about the output.
>> >
>> > Christi
>> >
>> Okay, but then the formating between minimization only (minimization
>> ON) and MD/MINI is inconsistent somewhere.
>>
>> I'll go for white-spaced now and check back when the first error occurs.
>> If you have some outputfiles which contain MD and MINI (or maybe a
>> repetion of those), could you try to run my script?
>
> bjoern,
>
> i have a stupid question: what is wrong with the "NAMD Plot"
> plugin in VMD?
>
I guess nothing... I just love python and when I write my own program,
I am more flexible. Second, I don't like TCL/TK very much ;-)
This code resulted out of the fact that I had to plot some results
from CHARMM (as far as I know there is no tool to plot the CHARMM
output). Then, moving the simulation from CHARMM to NAMD I just ported
the script cause I was used to it. I still do many analysis with
CHARMM (I might do them as well with VMD, but I am not that into
TCL/TK so I am faster of with CHARMM and/or Python).
>
>why invent another new wheel?
>
To sum it up: I just might be to lazy looking deeper into TCL/TK which
implies the fact, that I am more flexible and faster with my little
script and I want to improve my python skills (there's still a lot to
improve!)
Satisfied?
But now let me ask a stupid question:
Now that I explained myself, why not simply answer my question? ;-)
Bjoern.
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