[ccp4bb] 回复:[ccp4bb] small molecule crystal data collection

2011-11-09 Thread Pengfei Fang
Thank everyone for trying to help me! I am going to synchrotron. As Bernie said, I will try to use the closest distance, and 5-10deg. Thanks again! Pengfei On 11/9/11 5:13 PM, "Santarsiero, Bernard D." wrote: You can collect 5-10deg images, and go ahead and collect 360deg. I usually use 1-3

[ccp4bb] Position for X-ray crystallographer with biophysics experience

2011-11-09 Thread Bussiere, Dirksen
We are looking for a X-ray crystallographer with additional experience in other biophysical methods. Please contact me if you have any questions. The advertisement follows. -Dirk Protein Crystallographer/Biophysicist - Investigator III, Req # 89655BR Novartis Institutes of BioMedical Researc

Re: [ccp4bb] small molecule crystal data collection

2011-11-09 Thread George T. DeTitta
Ah - we've come full circle! Sent via BlackBerry by AT&T -Original Message- From: Pengfei Fang Sender: CCP4 bulletin board Date: Thu, 10 Nov 2011 05:28:09 To: Reply-To: Pengfei Fang Subject: [ccp4bb] small molecule crystal data collection Dear All, I have a small molecule single cr

Re: [ccp4bb] RFI on access to digital data

2011-11-09 Thread Deacon, Ashley M.
I also found this interesting: http://www.datadryad.org/ Ashley. From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Peter Keller [pkel...@globalphasing.com] Sent: Wednesday, November 09, 2011 8:25 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [cc

[ccp4bb] small molecule crystal data collection

2011-11-09 Thread Pengfei Fang
Dear All, I have a small molecule single crystal. I want to solve its structure by x-ray diffraction. Could you please teach me how to collect the diffraction data? I have some experience with protein crystals. But it's the first time for small molecule. I don't how to set the parameters, l

Re: [ccp4bb] RFI on access to digital data

2011-11-09 Thread Peter Keller
On Tue, 8 Nov 2011, Gerard DVD Kleywegt wrote: Relevant to the discussion about archiving image data: http://federalregister.gov/a/2011-28621 Interesting that it quotes MIAME (minimum information about a microarray experiment) as an example of community-driven standardisation. When

Re: [ccp4bb] Refmac 5.6 and Twin operator

2011-11-09 Thread Pavel Afonine
Hi Kiran, Yes! Indeed, Refmac (in Buccaneer) automatically calculates twin operators > and fractions. > But these values are slightly different from those calculated from Xtriage > (Though twin operators are equivalent twin fractions is different). > phenix.xtriage estimates the twin frac

[ccp4bb] Refmac 5.6 and Twin operator

2011-11-09 Thread Kiran Kulkarni
Hi All,  Is it possible to define twin operator and twin fraction in the latest version of Refmac (i.e., in version 5.6.0117) ? I tried to define these two keywords in Buccaneer but it fails with an error message "Refmac_5.6.0117:  Problem in some of the instructions". Please help me to fix this.

[ccp4bb] [gsheldr: Re: [ccp4bb] phaser openmp]

2011-11-09 Thread George M. Sheldrick
-- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 --- Begin Message --- In my experience, writing efficient multithreaded code is much harder than writing efficient

Re: [ccp4bb] phaser openmp

2011-11-09 Thread Pascal
On 11/09/2011 11:53 AM, Francois Berenger wrote: On 11/09/2011 07:21 PM, Pascal wrote: I have more problems with L2 misse cache events and memory bandwidth. A quad cores means 4 times the bandwidth necessary for a single process... If your code is already a bit greedy, the scale up is not good.

Re: [ccp4bb] phaser openmp

2011-11-09 Thread Francois Berenger
On 11/09/2011 07:21 PM, Pascal wrote: Le Tue, 8 Nov 2011 16:25:22 -0800, Nat Echols a écrit : On Tue, Nov 8, 2011 at 4:22 PM, Francois Berenger wrote: In the past I have been quite badly surprised by the no-acceleration I gained when using OpenMP with some of my programs... :( You need big

Re: [ccp4bb] phaser openmp

2011-11-09 Thread Pascal
Le Tue, 8 Nov 2011 16:25:22 -0800, Nat Echols a écrit : > On Tue, Nov 8, 2011 at 4:22 PM, Francois Berenger > wrote: > > In the past I have been quite badly surprised by > > the no-acceleration I gained when using OpenMP > > with some of my programs... :( You need big parallel jobs and avoid sy

Re: [ccp4bb] phaser openmp

2011-11-09 Thread Randy Read
Thanks for pointing out that link. The graph makes the point I was going to mention, i.e. that you notice a big difference in using up to about 4 processors for typical jobs, but after that point the non-parallelisable parts of the code start to dominate and there's less improvement. This is v