Re: [ccp4bb] Software for showing crystal packing

2011-12-02 Thread Roger Rowlett
Swiss PDB viewer will do this. Also XPAND will fill a unit cell with a symmetry generated PDB. Roger Rowlett On Dec 2, 2011 11:05 PM, "Yuri Pompeu" wrote: > Hello everyone, > Whats a "good" software for showing crystal packing and unit cell, axes , > etc... > I know pymol and coot will do it but

[ccp4bb] Software for showing crystal packing

2011-12-02 Thread Yuri Pompeu
Hello everyone, Whats a "good" software for showing crystal packing and unit cell, axes , etc... I know pymol and coot will do it but would love to hear other possibilities/ideas. Cheers,

[ccp4bb] Postdoctoral applications JAEdoc-CSIC in Structural biology of viral fibres

2011-12-02 Thread Mark J van Raaij
Our research group is looking for applicants with a Ph.D. degree to apply for a 3 year postdoctoral position supported by the CSIC JAEdoc program. The deadline for these applications is January 13th, 2012. Information, in Spanish, about this postdoctoral program can be found at the CSIC web page

[ccp4bb] Software for optimizing drug molecules

2011-12-02 Thread jie liu
Dear All I have a protein crystal structure with a bonded drug molecule. Before I proceed to serious and expensive computational approach, is there a free and simple software that I can use to do a little optimization of the drug in order to enhance the bonding affinity, solubility and so on?

[ccp4bb] refmac model statistics in cif format

2011-12-02 Thread wtempel
Hello all. Did anyone encounter the following? Running refmac 5.6.0117/ccp4-6.2/ccp4i-2.1.0, I hoped to obtain, for pdb_extract, the appropriate output model statistics. When I did not find the cif file with a modification date similar to my output coordinates, I noticed a series of ${project}_${cr

[ccp4bb] Diffraction Data Deposition -> Data Woes in general

2011-12-02 Thread Sheriff, Steven
All: The recent discussion on the CCP4BB about Diffraction Data Deposition made me think at that at least certain people might be interested in an article in Thursday, Dec. 1, New York Times business section entitled "A Genome Deluge" in the print version: http://www.nytimes.com/2011/12/01/bus

Re: [ccp4bb] Script problem

2011-12-02 Thread Paul Emsley
On 02/12/11 14:45, Simon Kolstoe wrote: I've got a text file with multiple conformations of a ligand that has been docked to a protein using autodock, which I am trying to split into separate pdb files in order to visualise in pymol/coot etc. Previously I've used the script pasted below, but i

Re: [ccp4bb] Script problem

2011-12-02 Thread Ian Tickle
Simon This appears to be a csh or tcsh script: if so the first line must be "#!/bin/csh" or "#!/bin/tcsh", otherwise it takes it to be a sh script. Cheers -- Ian On 2 December 2011 14:45, Simon Kolstoe wrote: > Hi there, > > I've got a text file with multiple conformations of a ligand that has

[ccp4bb] Script problem

2011-12-02 Thread Simon Kolstoe
Hi there, I've got a text file with multiple conformations of a ligand that has been docked to a protein using autodock, which I am trying to split into separate pdb files in order to visualise in pymol/coot etc. Previously I've used the script pasted below, but it is now falling over just aft

[ccp4bb] (Off-topic) X-mas gift idea for cool scientists?

2011-12-02 Thread Gerard DVD Kleywegt
Hi all, Someone pointed me to this: http://cdn3.spiegel.de/images/image-287176-galleryV9-qokb.jpg Apparently, it is a page from this book: http://www.amazon.co.uk/Science-Ink-Tattoos-Obsessed/dp/1402783604 Personally, if I had to get a tramp stamp, it would obviously be of 1cbs (http://pdb