Re: [ccp4bb] Autodock Vina output files

2013-02-25 Thread Quentin Delettre
Hi Christine, You can split outputs by this way (vina site) : Separate models All predicted binding modes, including the positions of the flexible side chains are placed into one multimodel PDBQT file specified by the "out" parameter or chosen by default, based on the ligand file name

[ccp4bb] Folds at membrane interfaces

2012-11-28 Thread Quentin Delettre
Dear ccp4, I am interested in membrane protein, and more precisely in ion channels. I would like to know what are the folds found in the intracellular side of membranes for membrane proteins/ion channels. Do you have a resource or link of this kind ? Best Regards.

Re: [ccp4bb] Off-topic: Best Scripting Language

2012-09-12 Thread Quentin Delettre
I agree with Pete. Moreover, Python doesn't have built-in statistic functions but adding package (numpy and scipy in this case) is very simple. Quentin Le 12/09/2012 17:11, Pete Meyer a écrit : One thing to keep in mind is that there's usually a trade-off between setup (writing and testing) an

Re: [ccp4bb] Various OSes and Crystallography

2012-08-09 Thread Quentin Delettre
Le 09/08/2012 16:58, Nat Echols a écrit : On Thu, Aug 9, 2012 at 6:55 AM, Jacob Keller wrote: one. Are there any really reasonable arguments for preferring Mac over windows (or linux) with regard to crystallography? What can Mac/Linux do that windows cannot (especially considering that there is