[PyMOL] solvent accessibility with pymol

2009-04-23 Thread Mehmet Cetin

Hi all, I am looking for a way to figure out the solvent accessibility of a 
particular region on a protein. could anyone tell me if there is a command (or 
script) in Pymol that I can use to do it? thanks in advance.




  



[PyMOL] Roving detail and Roving density

2009-04-23 Thread Craig Smith

Dear all,

I was looking at the demos in pymol (wizard -- demo) and saw  
interesting features called roving detail and roving density.  I  
looked in the manual on how to do this feature but couldn't find it.   
Could anyone point me in the right direction or show me how to  
interactively display electron density as I move through my structure.


Thanks

Craig




Re: [PyMOL] solvent accessibility with pymol

2009-04-23 Thread Warren DeLano
Folks,

Please endeavor to be respectful, kind, and patient with one another.
Toxic interactions on the mailing list hurt all of us, so please avoid
such posts altogether or keep them private.  

Unfortunately, is appears that we can no longer rely on either
SourceForge or Google to provide a PyMOL mailing list search capacity,
so we will be looking at what else we can do instead to provide
convenient access to the accumulated knowledge contained inside the
pymol-users archives.  Restoring this capability should help cut down on
the number of repeat questions.

Cheers,
Warren

 -Original Message-
 From: Tsjerk Wassenaar [mailto:tsje...@gmail.com] 
 Sent: Thursday, April 23, 2009 5:00 AM
 To: Mehmet Cetin; pymol-users
 Subject: Re: [PyMOL] solvent accessibility with pymol
 
 Hi Mehmet,
 
  1. I have just become a member today so I don't know who 
 posted what 2 
  days ago. and as far as I can see there is no search 
 function on the archives.
 
 True, that's why I didn't answer 'search the archives', like 
 I would on other lists.
 
  2. I do search the web before asking. I couldn't find something 
  satisfying, that's why I asked.
 
 The wiki did have the answer, maybe you searched but you 
 couldn't find it, or did not know of its existence. In that 
 case, indicate what you tried in order to find the answer 
 yourself (like noticing the archives have no search 
 function). That will make people like me feel to be taken 
 seriously and not used like some helpdesk. Maybe it is not a 
 bad idea to read http://www.catb.org/~esr/faqs/smart-questions.html
 
  3. I am not looking for a substitute for my brain's 
 function either. 
  I just asked a simple question. just delete it if you don't 
 want to answer.
  and I suggest you think more carefully before you lecture 
 people you 
  don't know.
 
 I gave you an answer, despite not being paid for it. You can 
 appreciate that and take the other comments for granted, 
 doing with it what you think is right. You can think badly of 
 me and hope for somebody more polite to answer, disregarding 
 what I said, or you can lecture me like you do here and make 
 me think twice before opening a post of yours and answering 
 your question.
 The fact that you feel insulted by me, suggesting that you 
 would regard us as a 'substitute ...', is a good sign. It 
 gives the feeling that you're willing to learn and find 
 things out for yourself, although in this case you didn't 
 manage. Reflect that in your posts.
 I've seen to many which boiled down to 'please do my homework for me'
 or 'make me avoid straining my neurons', and after the years 
 involved in mailing lists like these mails invoking such 
 feelings trigger a response like the one I gave or even 
 worse. Not a personal thing though; I don't even know you.
 
 I hope this settles things a bit.
 
 Cheers,
 
 Tsjerk
 
 
  Mehmet
 
 
  --- On Thu, 4/23/09, Tsjerk Wassenaar tsje...@gmail.com wrote:
 
  From: Tsjerk Wassenaar tsje...@gmail.com
  Subject: Re: [PyMOL] solvent accessibility with pymol
  To: Mehmet Cetin mmt...@yahoo.com
  Date: Thursday, April 23, 2009, 2:43 AM
 
  Mehmet,
 
  Really, two days ago we got this post:
 
  ---
  Dear all,
 
  Is there any PyMOL command to calculate surface areas?
  Many thanks,
 
  Luisa Rodrigues
  ---
 
  And now you come with this:
 
  On Thu, Apr 23, 2009 at 4:30 AM, Mehmet Cetin 
 mmt...@yahoo.com wrote:
 
  Hi all, I am looking for a way to figure out the solvent 
  accessibility of a particular region on a protein. could 
 anyone tell 
  me if there is a command (or script) in Pymol that I can 
 use to do it? thanks in advance.
 
 
  The answer given should be good enough for you.
 
  ---
  Did you try to search for information yourself first?
 
  Anyways, the pymolwiki.org
 
  is always a good place to go and then you would have found 
 something 
  like this:
  http://pymolwiki.org/index.php/Get_Area
 
  I hope this is what you are looking for?
 
  Best regards,
  Folmer Fredslund
  ---
 
  Please do bear in mind that we're not an easy substitute 
 for your own 
  brains function! Before posting, search the internet, and 
 especially 
  search on the wiki pages. Also, be sure to read the questions and 
  answers that come by on this list as these may provide you answers 
  before you know you were looking for them.
 
  Cheers,
 
  Tsjerk
 
 
  --
  Tsjerk A. Wassenaar, Ph.D.
  Junior UD (post-doc)
  Biomolecular NMR, Bijvoet Center
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
  P: +31-30-2539931
  F: +31-30-2537623
 
 
 
 
 
 --
 Tsjerk A. Wassenaar, Ph.D.
 Junior UD (post-doc)
 Biomolecular NMR, Bijvoet Center
 Utrecht University
 Padualaan 8
 3584 CH Utrecht
 The Netherlands
 P: +31-30-2539931
 F: +31-30-2537623
 




Re: [PyMOL] Binding pocket volume calculation

2009-04-23 Thread Warren DeLano
Sign,

Sorry, PyMOL has no volume calculation capabilities at present.

Cheers,
Warren 

 -Original Message-
 From: Kin Sing Stephen Lee [mailto:s...@chemistry.msu.edu] 
 Sent: Thursday, April 23, 2009 9:18 AM
 To: pymol-users@lists.sourceforge.net
 Subject: [PyMOL] Binding pocket volume calculation
 
 Dear all,
 
 I'm just wondering is it possible to calculate the ligand 
 volume and also the volume of the binding pocket from pymol? 
 If no, do you have any program that allow me to do so?
 
 Thank you very much
 
 All the best,
 
 Sing
 
 
 --
 
 Stay on top of everything new and different, both inside and 
 around Java (TM) technology - register by April 22, and save 
 $200 on the JavaOne (SM) conference, June 2-5, 2009, San Francisco.
 300 plus technical and hands-on sessions. Register today. 
 Use priority code J9JMT32. http://p.sf.net/sfu/p 
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 PyMOL-users@lists.sourceforge.net
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[PyMOL] rms_cur, rms, fit - No atoms selected

2009-04-23 Thread Albert Solernou
I'm new at pymol, and I'm trying to use the commands rms and rms_cur.

I have two pdb files, with two proteins in each.
First, I load the files

 load 1acb_321000.pdb, c321
 load 1acb_dock.pdb, dock

then I select the backbone of the B chain of each complex,
 select lc, /c321//b//ca+c+n+o
 select lr, /dock//b//ca+c+n+o

Everything works until here. Each selection is showed on the screen, and
they are 207 atoms each. Now I want to get the rms value without
superimposing:

 rms_cur lc, lr

but it does not work:
ExecutiveRMS-Error: No atoms selected.
It also does not work with rms or fit commands, although it works with
align:

 align lc, lr
 Match: read scoring matrix.
 Match: assigning 69 x 69 pairwise scores.
 MatchAlign: aligning residues (69 vs 69)...
 ExecutiveAlign: 207 atoms aligned.
 ExecutiveRMS: 5 atoms rejected during cycle 1 (RMS=0.01).
 ExecutiveRMS: 2 atoms rejected during cycle 2 (RMS=0.01).
 Executive: RMS =0.006 (200 to 200 atoms)


I've seen that someone has reported a bug at debian's, under the version
0.99rc6:

http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=486254


I've tried the 1.0r2-1 version (commming with ubuntu, apt-get), and
compliling the source code from the svn of the current version, 1.2-x.
Same results.

Hope someone can help me,
albert