Re: [ccp4bb] Problem with making a continuous nucleic acid chain

2014-04-23 Thread Eleanor Dodson
Why dont you try CCP4MG ? Eleanor On 22 April 2014 22:37, Xiaoming Ren xiaomingre...@gmail.com wrote: Dear all: I am facing a display issue in pymol. In my structure, there is a nucleic acid chain with some monomers which are modified nucleotides built in scketcher of ccp4 suite. However,

Re: [ccp4bb] metal ion coordination

2014-04-23 Thread World light
Hi evey This discussion is very informative to fresher like me. Moreover, with most of the reading suggested in this discussion I read about the positively charged metal ions like Na, Ca, Mg and many more. I am curious about Cl in specific which could occur as a result of salt used in different

[ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Cygler, Miroslaw
Hi, I have inquired at Schrodinger about the licensing for PyMol. I was surprised by their answer. The access to PyMol is only through a yearly licence. They do not offer the option of purchasing the software and using the obtained version without time limitation. This policy is very different

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Jim Fairman
To the best of my knowledge the source code is still available on Sourceforge: http://sourceforge.net/projects/pymol/ You should be able to compile binaries for the OS of your choice from there. That being said, CCP4MG has been coming along nicely in recent years - at this point I'm 50:50

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Harry Powell
Hi Since this is the CCP4 BB, I'd give ccp4mg a try... On 23 Apr 2014, at Wed23 Apr 16:43, Cygler, Miroslaw wrote: Hi, I have inquired at Schrodinger about the licensing for PyMol. I was surprised by their answer. The access to PyMol is only through a yearly licence. They do not offer the

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Andreas Förster
No one is keeping you from downloading the source code and compiling. It's straightforward and free. Andreas On 23/04/2014 4:43, Cygler, Miroslaw wrote: Hi, I have inquired at Schrodinger about the licensing for PyMol. I was surprised by their answer. The access to PyMol is only through a

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Nat Echols
On Wed, Apr 23, 2014 at 8:43 AM, Cygler, Miroslaw miroslaw.cyg...@usask.cawrote: I have inquired at Schrodinger about the licensing for PyMol. I was surprised by their answer. The access to PyMol is only through a yearly licence. They do not offer the option of purchasing the software and

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Michael Hothorn
I'd like to add the under-underdog then, Tim Fenn's povscript+ https://sites.google.com/site/timfenn/povscript. Makes really clear and nice figures and is rather simple to compile. For the most part you do not even need a mouse to use it ... Michael On 23.04.2014 18:21, mark.x.brooks wrote:

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread mark.x.brooks
And to stick up for the underdog, try Chimera from UCSF, which also has been coming along nicely (understatement!): http://www.cgl.ucsf.edu/chimera/ Mark On 23 Apr 2014, at 17:48, Jim Fairman fairman@gmail.com wrote: To the best of my knowledge the source code is still available on

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Guenter Fritz
Hi, if one is hesitant to compile it it, pymol is easily installed on a Linux box via yum ; enable EPEL repo ( in Redhat derivatives e.g. fedora, Centos, SciLinux) yum install pymol will install version 1.6 (latest version by Schrödinger is 1.7) Best, Guenter Hi, I have inquired at

Re: [ccp4bb] metal ion coordination

2014-04-23 Thread Nat Echols
On Wed, Apr 23, 2014 at 6:15 AM, World light bsub...@btk.fi wrote: This discussion is very informative to fresher like me. Moreover, with most of the reading suggested in this discussion I read about the positively charged metal ions like Na, Ca, Mg and many more. I am curious about Cl in

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Sampson, Jared
In addition to what has been mentioned by others, Open-Source PyMOL installation instructions for various platforms are available on the PyMOL Wiki: http://pymolwiki.org/index.php/Linux_Install http://pymolwiki.org/index.php/MAC_Install http://pymolwiki.org/index.php/Windows_Install Cheers,

Re: [ccp4bb] metal ion coordination

2014-04-23 Thread mark Mayer
To find Cl its worth looking at anomalous maps, especially for home source data, since even with partial occupancy Cl is easily located. Also, for well ordered Cl ions, B-factor will often refine to lower value than coordinating atoms when its incorrectly refined as water. Finally, in a subset

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Francis Reyes
On Apr 23, 2014, at 11:43 AM, Cygler, Miroslaw miroslaw.cyg...@usask.ca wrote: They do not offer the option of purchasing the software and using the obtained version without time limitation. This policy is very different from many other software packages, which one can use without continuing

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Dmitry Rodionov
Hi Mirek, If you happen to be using OS X, Fink makes it very easy to install recent open-source pymol. Best regards, Dmitry On 2014-04-23, at 11:43 AM, Cygler, Miroslaw miroslaw.cyg...@usask.ca wrote: Hi, I have inquired at Schrodinger about the licensing for PyMol. I was surprised

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Engin Özkan
On 4/23/14, 1:53 PM, Francis Reyes wrote: Office 365 is $10 a month, Adobe Creative Cloud (what used to be their Creative Suite) is $50 a month with an annual commitment. Licensing the use of software on a time-limited basis as a business model seems like it's going to stick around. And

[ccp4bb] books to go

2014-04-23 Thread Skrzypczak-Jankun, Ewa
Hi, I have a collection of books that I would gladly give away to someone who may cherish them. The list is enclosed. :) Ewa SJ Ewa Skrzypczak-Jankun, PhD DH r.2250 Prof. emerita

Re: [ccp4bb] PyMol and Schrodinger

2014-04-23 Thread Adrian Goldman
Well as s/w improvements don't necessarily happen on a yearly basis, but people like being paid each year, I think the model is not unreasonable, as long as the cost is reasonable - which, for instance, the Adobe s/w isn't. As one can tell from the profit margins of s/w companies. So I do pay

Re: [ccp4bb] books to go

2014-04-23 Thread Joana Pereira
Hey, Are you giving them away or selling them? ;) Cheers Joana Pereira -- PhD student Lamzin Group EMBL Hamburg ℅ DESY Notkestrasse 85 DE-22603 HAMBURG GERMANY Tel:+49 40 89902-276 On 23 Apr 2014, at 21:33, Skrzypczak-Jankun, Ewa ewa.skrzypczak-jan...@utoledo.edu wrote: Hi, I have a

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see

[ccp4bb] Studentship in Crystallography and Parasitology

2014-04-23 Thread Adrian Goldman
Applications are invited for a three-year University of Leeds 110-year Anniversary Ph. D. studentship to work in the Goldman and Muench groups. The project will involve structural and functional studies of integral membrane pyrophosphatases, focussing on ones from pathogenic parasites such as

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see

Re: [ccp4bb] Rmerge, Rmeas, I/sigma, Mn(I/sd)

2014-04-23 Thread Bernhard Rupp
If N goes to infinity, i.e. at high or very high data multiplicity Rmerge approaches Rmeas (Rrim). Sure. And there is nothing incorrect, because the formulas are identical. 0.8*sd(i)/I = 0.8/(I/sd(i)) But if you sum also over a shell of hs, that notation is incomplete losing the (or Mn).

Re: [ccp4bb] Rmerge, Rmeas, I/sigma, Mn(I/sd)

2014-04-23 Thread Manfred S. Weiss
That's not quite correct. If N goes to infinity, i.e. at high or very high data multiplicity Rmerge approaches Rmeas (Rrim). At this point it does not matter whether you write Rmerge or Rmeas equals 0.8 * sd(I) / I For low multiplicity Rrim (or Rmeas) = 0.8*sd(i)/I is the correct expression.

[ccp4bb] Studentship in Crystallography and Parasitology

2014-04-23 Thread Adrian Goldman
Applications are invited for a three-year University of Leeds 110-year Anniversary Ph. D. studentship to work in the Goldman and Muench groups. The project will involve structural and functional studies of integral membrane pyrophosphatases, focussing on ones from pathogenic parasites such as