The only advice I have (which you may have already tried) is to also strip the lipid bilayer using basically the same method as you did with the water. --Eric On Jan 6, 2008, at 11:15 PM, Francesco Pietra wrote:
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: line=line.rstrip() if "WAT" not in line: print line f.close()
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@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@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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