[Chimera-users] Bug (?) with EnsembleCluster

Francesco Pietra chiendarret at yahoo.com
Sun Jan 6 23:15:44 PST 2008

Hi Elaine:
As I said privately, ptraj failed to remove one molecule of water.

I loaded mdcr pmrtop to Chimera, saved the pdb, stripped that water (better:
wrote the lines that do not contain water) from the 549 models with

f=open("prod1-3.pdb", "r")
for line in f:
	if "WAT" not in line:
		print line

outputting the edited file with tee.

The file is nice, it starts with 13 instances of helix (built by Chimera, as
there was no such information at any stage), and contains 549 models.

With the desktop I use for Chimera (total 1GB ram) there is no way to open this
pdb. I removed from gnome all that was possible to remove except Chimera.
Opened top -i in parallel, which showed python to take rapidly about 99%
memory. I left the system on overnight: little mem and cpu were in use, though
Chimera had not opened the file.

This is not to compare, simply to assure that the pdb is not bad: it can be
rapidly opened with vmd, which play all 549 models. Though, I have to go
through Chimera. So that, it seems to me that pure python finds problems with
long trajectories. As a naive user (who might well be wrong) I would add some
fast code to help python. An alternative is to add ram; don't know if my old
mainboard can add ram. I can't install Chimera on the amd64 parallel machine,
where ram is plenty (4GB per processor). I can't even install X.

--- Elaine Meng <meng at cgl.ucsf.edu> wrote:

> Hi Francesco,
> I agree it can be confusing - the error dialog always includes the  
> "report bug" button, but it is not always a bug when that dialog  
> appears.   We will have to look at your report to try to figure out  
> what was happening in your case.
> We are still looking into the mdcrd.gz file issue.  In my tests, I  
> could successfully specify multiple (uncompressed) mdcrd files as  
> input to MD Movie.
> Best,
> Elaine
> -----
> Elaine C. Meng, Ph.D.                          meng at cgl.ucsf.edu
> UCSF Computer Graphics Lab and Babbitt Lab
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
>                       http://www.cgl.ucsf.edu/home/meng/index.html
> On Jan 5, 2008, at 1:26 PM, Francesco Pietra wrote:
> > Elaine:
> > Although I could argue that the "Report Bug" window was misleading,  
> > I am better
> > saying that I was stupid enough.
> > francesco

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