Re: [ccp4bb] Conflicting Qt on OS X 10.6

2013-10-28 Thread William Scott
It looks like it should be doing the right thing, i.e., zsh-% otool -L qtrview qtrview: @executable_path/../Frameworks/QtWebKit.framework/Versions/4/QtWebKit (compatibility version 4.9.0, current version 4.9.3)

[ccp4bb] alt conformations and solvent structure

2014-04-14 Thread William Scott
Hi folks: Is there a simple way to attach partially occupied solvent sites with a specific conformer when dealing with multiple conformations of side chains or nucleotides, for purposes of PDB deposition? (In this case the resolution is quite high.) Thanks. Bill William G. Scott

Re: [ccp4bb] OT: Has anyone experienced problems with Apple laptop battery expansion?

2012-11-20 Thread William Scott
Presumably then it was running Linux? On Nov 20, 2012, at 7:39 AM, George M. Sheldrick gshe...@shelx.uni-ac.gwdg.de wrote: I have never understood why Macs are so popular, although in this part of the world they are appreciably more expensive. My vintage 2005 Dell laptop does not have the

Re: [ccp4bb] Good NMR Board

2007-02-08 Thread William Scott
Put it in 1 ml syringe, seal the end with your finger (use a piece of parafilm in between if you need it) and then draw out the plunger to create negative pressure, and your bubbles will go away. Then let it gravity-drain or very slowly push the contents into an eppindorf tube. or Speed-vac

[ccp4bb] off-topic Apple computer question

2007-02-08 Thread William Scott
Hi folks: Sorry this is a wee bit off topic, but since I am more likely to get a straight answer from people here, I'm going to ask.. I have 2 identical laptops. We bought both for the lab about 2 years ago. They are G4 ppc. I bought an extra half gig of memory for each at the time of

Re: [ccp4bb] off-topic Apple computer question

2007-02-09 Thread William Scott
My $0.02 (speaking as someone who has not been happy lately with Apple tech support and customer care). This strikes me as a completely unacceptable response. Unless I'm missing something, if the machine is no longer under warranty then you are simply asking for a fee-for-service repair,

Re: [ccp4bb] off-topic Apple computer question

2007-02-09 Thread William Scott
We also currently have a laptop at Apple for repair. The repair center charges a flat rate of $329, no matter what the repair entails. We have a similar deal here, but my understanding is that if the actual cost of parts exceeds $329, you get charged the difference. Since it was a hard drive,

Re: [ccp4bb] RNA structure program

2007-02-10 Thread William Scott
Hi Ibrahim! I also found another package NAMOT (from Bill's website, thanks Bill); I managed to install the package on MacOs PPC using fink. However, I have a problem to run the program: issuing namot on the command line starts the program for a second (flashing the Gui of Namot) and

Re: [ccp4bb] electron density maps in Coot vs O / Pymol

2007-02-14 Thread William Scott
I use this to get the same maps: http://xanana.ucsc.edu/Library/init/zsh/local-functions/xtal/mapcover http://xanana.ucsc.edu/Library/init/zsh/local-functions/xtal/mapcoverdiff I used zsh but I think it should work with current versions of bash. mac minista wrote: Dear all, I have noticed

Re: [ccp4bb] journals with on-hold policy

2007-02-16 Thread William Scott
I would like to find out which journals (that publish structural work) are OK with placing structures on hold for the full year permitted by the PDB. American Rifleman, Cosmopolitan, and Dog World

Re: [ccp4bb] how many stuck datasets are actually twinned?

2007-02-21 Thread William Scott
Dear Eleanor et al: mmtbx.xtriage, which is part of the full-blown ccp4 install, and phenix.xtriage, which I think is basically the same thing, are also options, and run a variety of twinning and other sanity checks. mmtbx.xtriage --help tells how to run it, fairly painlessly. All the best,

Re: [ccp4bb] practical limits of MR?

2007-03-05 Thread William Scott
shameless-plugWe just solved a 142 nucleotide asymmetric unit of a novel ribozyme structure using only A-form RNA helical fragments and phaser. I'm trying to find some time to write the paper but the basic idea is sketched out in the supplementary material to the paper that comes out March 16th

[ccp4bb] X-ray generator uninterruptible power supply

2007-03-22 Thread William Scott
Hi Citizens: Does anyone use an uninterruptible power supply for their X-ray generator? Here at UCDIY, the electricity supply is pretty sketchy, and it is hammering our X-ray generator every time someone forgets to feed the hamster or grease his wheel. If so, how much does such a thing

Re: [ccp4bb] RAMPAGE server

2007-03-27 Thread William Scott
Please note some of the on-line servers and database resources are temporally off-line. Service should resume in a few days Jianghai Zhu wrote: Dear all, Sorry for the non-CCP4 question. Does anybody know where the RAMPAGE server is now? The links I have (http://mordred.bioc.cam.ac.uk/

Re: [ccp4bb] Strange Density

2007-04-02 Thread William Scott
Hey, dude, thanks for writing! I could swear (so to speak) You sat next to me on an 11 hour airplane flight not too long ago and tried to strike up a similar conversation. I apologize for being too engrossed in the latest Dawkins book. However, we encountered a similar structural riddle in need

[ccp4bb] predicting protease cleavage sites in proteins?

2007-04-06 Thread William Scott
Hi Citizens: What programs/web sites would you recommend for prediction of enzyme cleavage sites in a protein sequence? Many thanks. Bill Scott

Re: [ccp4bb] tcltkblt and python distributions

2007-04-18 Thread William Scott
You would probably be better off using the CentOS5-supplied python, tck, tk, blt, and so forth (and if they aren't supplied, then consider a linux distro that provides these things). Also, if you compile your own ccp4, you can include the latest patches and direct it to use whatever versions of

Re: [ccp4bb] problem with HKL2000 license

2007-04-29 Thread William Scott
Oddly, I have never had this problem with CCP4's data processing program ipmosflm. I reinstalled the same version of linux once in an attempt to cure a disk arbitration problem and ran into the same issue. You have to get the vender to send you a new file. yang li wrote: Hi,All, Now I am

Re: [ccp4bb] Nucleotide duplexes by direct methods

2007-05-04 Thread William Scott
Probably. Many others can be solved by molecular replacement, even with a very crude starting model. Recently we solved a 142 nucleotide ribozyme dimer, a novel structure with no useful NCS symmetry, with just a native data set, A-form helical fragments generated in coot, and an irritable,

Re: [ccp4bb] heavy metal labelled GTP derivatives

2007-05-07 Thread William Scott
Another option might be to bind Hg to a phosphorothioate GTP (I've never actually tried it). Stephen Cusack wrote: Does anyone know of any heavy metal labelled GTP derivatives and if so where to get them? thanks Stephen --

Re: [ccp4bb] Program to evaluate RNA torsion angles?

2007-05-08 Thread William Scott
One option is to just use the tools available from the pdb (the nucleic acid database). http://ndbserver.rutgers.edu Another is Anna Marie Pyle's program Amigos. http://www.csb.yale.edu/people/pyle/software There are a lot of combinations consistent with A and B form helices, so this might be

Re: [ccp4bb] CCP4 GUI

2007-05-10 Thread William Scott
Hi Martyn: I never use the GUI and it scares me, so I probably should just STFU, but that sort of thing has never kept me from pontificating. I often get emails from people asking how to do something with the GUI and they don't believe me, because I've developed a reputation as something of a

Re: [ccp4bb] refmac runs, but no output files

2007-05-22 Thread William Scott
It's guessing time, but it looks like you don't have write permission to the directory in which ccp4i/refmac is trying to direct the output file (or maybe the directory no longer exists, etc). Jhon Thomas wrote: Hi all I am using CCP4i, and running refmac for the refinement

Re: [ccp4bb] [cnsbb] RE: [ccp4bb] CNS problem: anneal.inp segmentation fault

2007-05-23 Thread William Scott
Try using phenix, which is the successor to CNS. phenix.refine foo.mtz bar.pdb and Bob's your uncle. http://www.phenix-online.org/ jean wrote: Thank you all for your suggestions. Unfortunately I am still stuck with the segmentation fault problem. The swap partition is mounted fine.

Re: [ccp4bb] Quartz Composer (was [ccp4bb] Movie for Powerpoint in windows)

2007-05-25 Thread William Scott
That's cool. It runs in the browser, and you can stick it right into a Keynote Slide and it runs in that too. BTW there is something wrong with crick1953.qtz. It says webkit finds it to be unsafe. So how do morons like me learn to do this? Maneesh Yadav wrote: While we are on the subject of

Re: [ccp4bb] fit-protein in coot

2007-05-29 Thread William Scott
Fink shouldn't touch anything else. If in doubt, sudo mv /sw /sw.keep and you have effectively hidden it. Did you use my ubuntu coot debian, or os x stand-alone? I may have made a mistake packaging these. I never tried the fit protein script (since none of my recent enzymes contained amino

Re: [ccp4bb] Is anomalous signal a different wavelength?

2007-05-31 Thread William Scott
Dear Fellow Compatriots: A few pre-coffee random observations from the field offices of Dr. Cranky: 1. No mention of Resonant Scattering in the index of JJ Sakurai Adv. Quantum Mechanics (1967, 1987 revision), which I used in (blush) 1989, although the phenomenon is discussed, with many

Re: [ccp4bb] How to remove nucleic acid contamination for crystallizing zinc finger protein

2007-07-05 Thread William Scott
It can also ppt out your protein, if it is bound to the DNA. You could also DNase and RNase the bejesus out of it, and temporarily unfold the protein to aid in release of the nucleic acids. Then you need to get rid of these evil enzymes before you put back your nucleic acid of choice. Pavan

Re: [ccp4bb] Kay Diederichs Email

2007-07-07 Thread William Scott
It just takes ATT and the NSA a bit of time to de-encrypt it. Eventually you will wind up on the Do not Fly list. Douglas L. Theobald wrote: S/MIME signed/encrypted messages started crashing my Mail app long ago, after one of the first updates to 10.4. I probably sent in a couple dozen of

Re: [ccp4bb] struggling with molecular replacement

2007-07-26 Thread William Scott
It might be worth it to try phaser Wu, Mousheng wrote: hi, everyone! I am struggling with my crystal structure in a very big unit cell. my protein is about 16KDa. probably there are about 20 molecules in the asymmetric unit. I tried to use molecular replacement to solve the structure.

Re: [ccp4bb] Problem installing coot with FINK

2007-07-25 Thread William Scott
Hi Kendall: I have this installed: zsh-% fink list libpng3-shlibs Information about 7316 packages read in 2 seconds. i libpng3-shlibs 1:1.2.18-1 Shared libraries for libpng3 package so be sure it (the libpng3 package) is updated to that version. Bill Kendall Nettles

Re: [ccp4bb] CCP4 Wiki

2007-07-27 Thread William Scott
Most of us register on the CCP4 bb with our own names. If we say something stupid, it damages our reputation in front of our peers. A similar approach can be used for the Wiki. Control access, and limit it only to people who register with their own name and who are registered to the ccp4 bb.

Re: [ccp4bb] Problem converting CNS cv file to mtz using f2mtz

2007-07-27 Thread William Scott
This is usually pretty easy with sftools. You need to feed in the cell and space group interactively, and then it should give you the option to write the output as mtz. Ryan Watkins wrote: Hello Colleagues, I'm trying to convert a cns cv file to a CCP4 mtz file. I have only Fobs and SigFs.

[ccp4bb] Job: RNA Center in Santa Cruz, CA, US

2007-08-03 Thread William Scott
Link to the advertisement: http://chemistry.ucsc.edu/~wgscott/temp/RNAad.pdf The Department of Molecular, Cell and Developmental Biology at the University of California, Santa Cruz invites applications for a tenure-track faculty position. We seek candidates whose research centers on

Re: [ccp4bb] The importance of USING our validation tools

2007-08-16 Thread William Scott
No one knows definitively if this was fabricated. Well, at least one person does. But I agree, it is important to keep in mind that the proper venue for determining guilt or innocence in the case of fraud is the court system. Until fairly recently, the idea of presumed innocence and the

Re: [ccp4bb] The importance of USING our validation tools

2007-08-16 Thread William Scott
On Thu, 16 Aug 2007, Clemens Vonrhein wrote: Maybe we should contact Google to let them do it for us ;-) Better yet, simply download your images to a computer that uses ATT as an internet service provider. All the information will be automatically copied and stored by the

Re: [ccp4bb] water water everywhere

2007-08-20 Thread William Scott
I've often wondered whether it would be more fair to report R-factors with and without waters, since waters can be used to beautify statistics. I also think providing pdb coordinates and Fobs with experimental phases as supplementary information in a standard format to be supplied automatically to

Re: [ccp4bb] Water is about 60% everywhere

2007-08-21 Thread William Scott
One can only assume that there is 2 schools of thought - 1) water is part of the problem of model building 2) water is the solution to residual reduction. I'm a bit of an atheist when it comes to all supernatural phenomenon, whether deities, water molecules floating 4.5 Å in outer space,

Re: [ccp4bb] diffraction images images/jpeg2000

2007-08-21 Thread William Scott
ccp4 J. P. Abrahams pack_c.c compression offers. At the I used this when I was a postdoc but had forgotten about this. It doesn't build (?) as far as I can tell in the default ccp4 install. I found it, and a fortran program, in the ipdisp directory, tried make and got this rather

[ccp4bb] ccp4 pack_images program?

2007-08-23 Thread William Scott
Sorry for the repost, but I think my question got lost in the earlier thread. I've found $CCP4/x-windows/ipdisp/src/pack_c.c, pack_f.f and so forth, but they apparently don't build by default, and when I try to, I get You need to make mosflm-bits in the library for the image-packing stuff

Re: [ccp4bb] Questions about diffraction

2007-08-24 Thread William Scott
On Fri, 24 Aug 2007 14:40:13 -0600 Michel Fodje [EMAIL PROTECTED] wrote: The mathematics works but doesn't necessarily mean the current interpretation of the mathematics has any resemblance to what actually happens in reality. Sure, it does. Crystallography is traditionally

[ccp4bb] mail archives that are actually usable?

2007-08-26 Thread William Scott
Dear Compatriots: Is there any chance that ccp4 and coot might allow gmane.org to archive mail? The jiscmail archives are almost unusable, and ready access to previous postings helps everyone. http://news.gmane.org/ Here's an example: http://news.gmane.org/gmane.comp.shells.zsh.user

Re: [ccp4bb] Best program to find whether a crystal is twinned ?

2007-08-31 Thread William Scott
Try phenix.xtriage Jobichen Chacko wrote: Dear All, Can you please inform me the programs available to find whether a crystal is twinned and also the data reduction programs for twinned crystals. Thanks in advance. Jobi From: CCP4 bulletin board on

Re: [ccp4bb] few organophophates coordiantes

2007-09-05 Thread William Scott
Hi Sam: You can define a SMILES string, put that in coot, and it will create coordinates. Similarly, within phenix, you can do this with elbow.builder and then optimize is either with built-in forcefields or with an external QM program. It will give you a reasonable (usually) cif file that

Re: [ccp4bb] xplot84driver problems

2007-09-06 Thread William Scott
Did you make your plt file on the intel mac? I've noticed that ones I made on ppc give that error on my otherwise functional xplot84driver (in the fink package). I tried byte-swapping with dd but to no avail. I guess this is still the cutting edge of 1984 software? Bill On Thu, 6 Sep 2007

Re: [ccp4bb] just how bad can phases be and still help

2007-09-06 Thread William Scott
Hi Bryan: I think the question is hard to answer because the idea of bad phases is not particularly well-understood (at least by me). Good phases give you a nice map. Weak phases give you a map that is weakly interpretable, but often can be improved by solvent flattening, NCS averaging, and so

[ccp4bb] display a map from a quantum chemical calculation

2007-09-08 Thread William Scott
Hi folks: Is there a simple way (or a standard format) that would enable me to display electron density calculated from a QM program and to compare it with experimental density? Thanks. Bill William G. Scott contact info: http://chemistry.ucsc.edu/~wgscott

Re: [ccp4bb] unsubscibe

2007-09-20 Thread William Scott
Go to the jiscmail page and follow the directions. On Thu, 20 Sep 2007 16:31:07 +0200 Anat Bashan [EMAIL PROTECTED] wrote: unsubscibe

Re: [ccp4bb] post-doc possibility in newcastle

2007-09-20 Thread William Scott
On Thu, 20 Sep 2007 17:23:05 +0100 R. J. Lewis [EMAIL PROTECTED] wrote: a large signalling complex called the 'stressosome' from B. subtilis. - If you decide to go for the human form of this signalling complex, I am an over-producing strain.

Re: [ccp4bb] X-tallography on OS X aka 10.5 Leopard

2007-10-27 Thread William Scott
Juergen Bosch wrote: @Bill, how about your experience with 10.5 ? Dear Apple Customer, Apple is pleased to report that a shipment for the following order is on its way to you. The following products shipped on 10/26/2007. Product # Product Description QtyExt

Re: [ccp4bb] Crystal Screens

2007-10-31 Thread William Scott
Dear Ray: The Crystal Screen I is based on a screen that was developed over a period of years in Sung-Hou Kim's lab, and is heavily weighted with conditions that were successful for obtaining the protein crystals that were particular to his lab at that time (which was when I was a graduate

Re: [ccp4bb] interactive program to mutate RNA models

2007-11-08 Thread William Scott
Coot mutates RNA the same way it does DNA and proteins. (Make sure you have the one-letter code, not the CNS convention). O also does this. Green, Todd wrote: Hello all, I have models of poly-U RNA that I would like to mutate to other bases. Is there a program that I can use to mutate the

Re: [ccp4bb] source for forceps/clamps that fit around cryovials

2007-12-07 Thread William Scott
On Fri, 7 Dec 2007 13:22:03 -0500 [EMAIL PROTECTED] wrote: CCP4 bulletin board CCP4BB@JISCMAIL.AC.UK wrote on 12/07/2007 12:43:55 PM: could anyone drop the name of a source for those tweezer-like clamps whose ends fit perfectly around a Nunc/CryoCap cryovial? one

Re: [ccp4bb] upgrading ccp4 broke my Coot stereo

2007-12-12 Thread William Scott
What is the operating system? These things are system-dependent... On Wed, 12 Dec 2007 15:42:39 -0500 Robert Grant [EMAIL PROTECTED] wrote: It would appear that an environmental variable involving a library path is missing or wrong but I have not been able to figure out what it

Re: [ccp4bb] Problem again with mosflm

2007-12-21 Thread William Scott
Are your environment variables like $CINCL and $CCP4 defined? These usually get set up by sourcing the $CCP4/include/ccp4-setup.X file appropriate for your shell. michael nelson wrote: Sorry folks, but I have been very frustrated to get mosflm and imosflm to work. I have get around with

Re: [ccp4bb] Coot 0.4 on Mac OS X 10.4

2007-12-24 Thread William Scott
Yes, Virginia, there is a Santa Coot: http://tinyurl.com/24mchk This one will work on intel, both 10.4 and 10.5. If there are any problems let me know. PPC version to follow in the next few days. It is designed to be stand-alone, and to inflexibly install into /usr/local/coot I used a

Re: [ccp4bb] Difference Map in COOT - Possible lignad but clash with structure?

2007-12-28 Thread William Scott
On Fri, 28 Dec 2007 15:55:39 + Brenda Patterson [EMAIL PROTECTED] wrote: Hello, I am fairly new to this lark No problem. With a name like Patterson, your future is guaranteed (unless of course you see everything in the world with intensity but no phase). I have a

Re: [ccp4bb] Protein DNA complex refinement

2008-01-03 Thread William Scott
Also, the PDB now uses prime (') instead of asterisk (*) for the ribose numberings, and uses OP1 instead of O1P, and so forth. Do the new refmac dictionaries have that (I haven't been able to get it to work in the context of coot). Garib Murshudov wrote: If you take new dictionary with new

Re: [ccp4bb] Gastroeneterology position, Metro Tennessee area.

2008-01-07 Thread William Scott
Hi Jessica: Thanks for posting these gastroeneterology and dermatology adverts to the CCP4 bulletin board. Many of in macromolecular X-ray crystallography are contemplating just such a career change, and although the retraining procedure may take 7 to 10 years, I am sure you would be willing

Re: [ccp4bb] Any programs other than GRASP have a surface scribing function?

2008-01-08 Thread William Scott
Just to add to that, on OS X, if you install the apbs and pymol packages via fink, everything will be set up for you. I think this is also true of at least Ubuntu and other debian linux varieties. As far as I am aware, the plugin is not compatible with the non-X-windows PyMOL on OS X. On Tue,

Re: [ccp4bb] ideal bond length and bong angel

2008-01-09 Thread William Scott
Hi Yang Li: Macromolecular crystal refinement programs use ideal bond lengths and angles. The simplest ones just assume any carbon-carbon single bond (C-C) is the same as any other, and use one average value, and any carbon-carbon double bond (C=C) is the same as any other, and use another

Re: [ccp4bb] apologize

2008-01-09 Thread William Scott
Dear Yang Li: Happy New Year to you, too, (ahead of Feb. 7th). You certainly owe us no apology; the reverse may not be true. Your question is an important one, as is what you have written below. I'm not certain I have a completely satisfactory answer. The reason is that ideal bond lengths

Re: [ccp4bb] bond lengths, angles, ideality and refinements

2008-01-09 Thread William Scott
molecules might tend to distort a bond by a couple hundredths of an Ångstrom. William Scott wrote: Dear Yang Li: Happy New Year to you, too, (ahead of Feb. 7th). You certainly owe us no apology; the reverse may not be true. Your question is an important one, as is what you have written

Re: [ccp4bb] Malic Acid interferes heavy metal binding?

2008-01-09 Thread William Scott
Dear Jinjin: Malic acid, a diprotic acid, has a pKa of about 3.4 for the first dissociation and a second at about 5.1. So it is best as a buffer within a pH range of about 2.4 to 6.1, and it at its best around best in the range of 3.4 to 5.1. If the pH of your solution is indeed 7, then it is

Re: [ccp4bb] PERL system call to CCP4

2008-01-14 Thread William Scott
This looks promising: http://www.ccp4.ac.uk/newsletters/newsletter36/13_perl.html Ezra Peisach wrote: You may wish to look at the occp4-pm perl package by E. Courcelle and J.P. Samama (formerly available from ftp://ftp.ipbs.fr/pub/occp4 - but this no longer works...) I no longer have a copy

Re: [ccp4bb] differences between Rsym and Rmerge

2008-01-18 Thread William Scott
I had learned that Rsym compared symmetry-related reflections within an image or film (in the context of a rotation exposure), and Rmerge compared symmetry-related reflections on different images or films with one another. Is that wrong? Bill Manfred S. Weiss wrote: Dear Mohd and all others,

[ccp4bb] antibody crystallization

2008-01-20 Thread William Scott
Hi folks: A colleague has an antibody they would like a crystal structure of, bound to a peptide. Currently it is a whole antibody. From my superficial search of the literature, it looks like everyone uses Fab fragments in such cases. Is this true, and is it stupid to try the whole

Re: [ccp4bb] antibody crystallization

2008-01-22 Thread William Scott
I want to thank the very many people who responded to my inquiry. I'm overwhelmed and really appreciative. I've still got to read through it all, but a clear (near-unanimous) consensus is emerging. All the best, and again thanks very much for the help. I really appreciate it. Bill

Re: [ccp4bb] microsoft 3-button wheel mouse with OS X 10.5

2008-01-23 Thread William Scott
Yes, thanks, that does it for the Terminal.app, but not for any of the rest. It would be great to have such a feature globally. mb1pja wrote: Dear Bill William Scott wrote Aqua simply behaves by slightly different rules. Although I am a slobbering OS X fan, this lack of customizability

Re: [ccp4bb] cns and refmac refinement

2008-02-21 Thread William Scott
Then I used CNS to do annealing, then use refmac to do rigid body refinement. That can be why the R-factors went up. Rigid-body subsequent to simulated annealing will (if anything) undo the refinement ... Anastassis Perrakis wrote: Just to point out that I have missed the NCS presence; Lijun

[ccp4bb] Citations in supplementary information are invisible

2008-02-22 Thread William Scott
Hi Citizenry: This is worth reading: http://www.nature.com/nature/journal/v451/n7181/full/451887d.html Without knowingly doing so, I've short-cited coot and probably other crystallographic software in this way. I hope one day to redeem myself. Bill

Re: [ccp4bb] suggestion: CCP4BB on gmane.org

2008-02-26 Thread William Scott
I agree! I suggested this about a year ago too. All they need is permission from ccp4. The current system of archives is hard to use (and for mentally deficient people like me, impossible). Bill Kay Diederichs wrote: Dear all, I love CCP4BB, but I hate going on holidays because when I come

Re: [ccp4bb] seeing if this list can be put on gmane

2008-02-27 Thread William Scott
Here is an example: http://news.gmane.org/gmane.editors.textmate.general Charles Ballard wrote: Dear Mark gmane has an obscure e-mail address function. We would use that. Charles On 26 Feb 2008, at 16:58, Mark J. van Raaij wrote: Dear Charles, it would perhaps be good to make sure

Re: [ccp4bb] phenix.refine and refmac

2008-03-04 Thread William Scott
phenix.refine also produces an mtz file by default, and that can be auto-opened with coot, along with the coordinates. On Mar 4, 2008, at 7:27 AM, yang li wrote: Since the map from phenix couldnot be opened by coot directly--or I donnot know how to--I used refmac to get a mtz map file.

Re: [ccp4bb] Merging CCP4i projects from two computers

2008-03-07 Thread William Scott
Syncing directories with unison (use the same version of the program on all computers) or rsync can help. Lately I've been using svn, which is I think the best way to deal with this. Setting up a server on linux is probably easiest. You can do this with any type of file, by the way, it

Re: [ccp4bb] Merging CCP4i projects from two computers

2008-03-07 Thread William Scott
NFS is alive and well (even on OS X 10.5), but having separate copies on different computers and/or an svn server has the additional merits of being a backup system and one you can use with computers that don't have static IPs. David J. Schuller wrote: Back in the good old days, we were able

Re: [ccp4bb] changing names of many files

2008-03-11 Thread William Scott
Install zsh. Then invoke it. Then issue: autoload -U zmv alias mmv='noglob zmv -W' Then you are ready for some fun: mmv 1105\ A*.osc A*.osc Then if you decide to make your default shell zsh, you can put that in your .zshrc file and all you have to remember in the future is mmv Raja Dey

Re: [ccp4bb] Crystal scoring sheets for iPhones/Pocket-PCs

2008-03-19 Thread William Scott
Sounds great. You can jailbreak an iPhone/iPod touch and install a whole BSD subsystem on it. So printing should be possible at some point... This of course also suggests that iPod touch is a valid research expense ... William G. Scott Contact info: http://chemistry.ucsc.edu/~wgscott/

Re: [ccp4bb] ccp4i - Directories Project Directory Error

2008-03-21 Thread William Scott
If I move my .CCP4 directory out of the way and start ccp4i, it makes a new one: zsh-% ccp4i 22:14:16 Creating a home directory for CCP4 at /Users/wgscott/.CCP4 22:14:16 Creating CCP4i shadow area at /Users/wgscott/.CCP4/CCP4I_TOP 22:14:16 Creating shadow subdirectory

Re: [ccp4bb] Coot problems on mac...

2008-03-25 Thread William Scott
HI Simon: The X11 guy at Apple is very interested in trying to help. If you could join the Apple X11 mailing list and document this as carefully as possible, it would be a real benefit. He's out of town for a few days but is interested in dealing with this as soon as he returns. There

Re: [ccp4bb] ccp4i - Directories Project Directory Error

2008-03-25 Thread William Scott
In both cases, you have to make sure you are setting up the environment appropriately for ccp4, unique to the unix shell you are using. In the case of the ccp4 package you compile with the aid of the fink script, at the start of a shell session, you, or your dot file, needs to issue

Re: [ccp4bb] ccp4i - Directories Project Directory Error

2008-03-25 Thread William Scott
That is exactly how it is supposed to work with 10.5. No need to use an xterm, and it sets the DISPLAY variable automatically. I assume you have write-permissions in the directory it is trying to make the .CCP4 directory? On Mar 25, 2008, at 9:32 AM, Kurt Padilla wrote: Sue,

Re: [ccp4bb] advice regarding computer hardware purchase

2008-04-01 Thread William Scott
Hi Chu-Young: I would recommend either a PC running Ubuntu Linux (my personal favorite distribution -- they are all more or less the same thing) or else Apple Mac OS X, depending upon your other needs, budget, etc. I've got a lot of propaganda for OS X here: http://xanana.ucsc.edu/xtal

Re: [ccp4bb] Mg++ binding to N7 of G

2008-04-02 Thread William Scott
Sorry, I should have been less cryptic: On Apr 2, 2008, at 2:13 PM, Jacob Keller wrote: Forgive the naive questions: To what do the terms hard and soft refer here? In inorganic chemistry, hard refers to bonding where the Coulomb potential dominates, and soft where orbital terms dominate.

Re: [ccp4bb] Off topic: Real funny until someone loses a Happy Meal

2008-04-04 Thread William Scott
As opposed to putting McDonald's food into their stomachs? On Apr 4, 2008, at 9:33 AM, Ezra Peisach wrote: I saw that toy - Personally, I do not like the idea of encouraging children to aim a light (low powered led) directly at one's eye... Ezra P Hubbard wrote: I took my 5 year old niece

Re: [ccp4bb] Low resol structure

2008-04-11 Thread William Scott
On Apr 11, 2008, at 3:04 AM, Jim Naismith wrote: However, does anyone know how to convince editors and non- xtallographers that 3.45A is valid? You have to introduce them to the resolution vs. biological interest trade-off matrix, and how it ought to be diagonaliz(s)ed. Bill

Re: [ccp4bb] upgrade coot via fink on OS X

2008-04-14 Thread William Scott
This is a gtk+2 phenomenon. Same happens with gimp-2. On Apr 14, 2008, at 8:36 AM, Andreas Förster wrote: Hey Klaus, after I installed coot 0.5 via fink for the first time, I encountered stalling during startup as well. However, this resolved itself within a minute. Startup resumed, and

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-14 Thread William Scott
Does this include the customary grieving period? On Apr 14, 2008, at 2:10 PM, JOE CRYSTAL wrote: Hi, Does anyone have information about how long it takes to set up a 96- well tray for the crystallization robots available? Besides cost per tray and maintenance cost, another important

Re: [ccp4bb] Installing coot on MacOSX 10.5

2008-04-17 Thread William Scott
Dear Chris et al, My guess is something needs ruby built as a build-time dependency, but coot doesn't require it. In any case, I've got the latest version of ruby built and anyone who needs it can download it from one of my servers as described on this page: http://tinyurl.com/h2lzq

Re: [ccp4bb] Installing coot on MacOSX 10.5

2008-04-17 Thread William Scott
I have i librsvg22.9.5-11SAX-based render library for SVG files i librsvg2-gtk2.9.5-11Enable GTK to use SVG data i librsvg2-shlibs 2.9.5-11SAX-based render library for SVG files Do you have all of those installed? If not, the package

Re: [ccp4bb] Installing coot on MacOSX 10.5

2008-04-17 Thread William Scott
Dear Buz: Not sure why you have to install ruby. But if you describe the problem, I might be able to help. Meanwhile you can use what I pre-compiled: http://tinyurl.com/h2lzq This will speed things up by a few orders of magnitude. Bill On Apr 17, 2008, at 10:07 AM, Buz Barstow wrote:

Re: [ccp4bb] problem about coot on MacOSX

2008-04-22 Thread William Scott
I think this version of coot tries to set the DISPLAY variable and that will sabotage launching it in 10.5.2. May I suggest trying this: http://xanana.ucsc.edu/~wgscott/xtal/wiki/index.php/Coot-0.5-pre-1-968_for_Intel_10.5_only On Tue, April 22, 2008 7:53 pm, zhangtao wrote: Dear All: I

Re: [ccp4bb] density_modify.inp is not running in cns1.2 but runs in cns1.1

2008-04-23 Thread William Scott
Could one or both of you try this with the pre-compiled intel version that comes from the CNS website? If it works on that, it might be something introduced in the compiling process for the osx-optimized version made by David. Thanks. Bill On Apr 23, 2008, at 7:26 AM, Sean Johnson

[ccp4bb] Eden crystallography web site

2008-04-25 Thread William Scott
Hi: If anyone needs EDEN (Abraham and Hanna Szöke's density modification program), the original edencrystallography.org site is gone. As a quick remedy, I've created (with their permission) a google-code page here: http://code.google.com/p/edencrystallography/ The code is GPL-ed, fwiw.

Re: [ccp4bb] ccp4 install on Leopard

2008-04-25 Thread William Scott
You need to run source /sw/bin/init.sh if you use bash or zsh or source /sw/bin/init.csh if you use tcsh. this will automatically set up the environment variables and then it will do what you want it to (which is to set up the ccp4 environment according to whichever shell you might be

Re: [ccp4bb] HKL2000 and gcc4

2008-05-05 Thread William Scott
On ubuntu, you can get this in the libg2c package. I agree with James Stroud. Fire the sysadmin and divvy the salary up amongst those who really need it. Time to raise the black flag and start slitting throats. On May 5, 2008, at 12:32 PM, Chris Waddling wrote: Basically, the newest

Re: [ccp4bb] HKL2000 and gcc4 - redux

2008-05-07 Thread William Scott
mosflm is an incredibly great program, not to mention free as in beer... On May 7, 2008, at 3:07 PM, Chris Waddling wrote: my frustration at HKL2000 not working

Re: [ccp4bb] poll: cutoff for high resolution

2008-05-14 Thread William Scott
On May 14, 2008, at 12:28 PM, Mark Del Campo wrote: At what refinement resolution or resolution ranges would you call a structure high resolution vs. low resolution? I realize that this may boil down to semantics (e.g. some may classify structures as medium resolution), but I wanted to get

Re: [ccp4bb] poll: cutoff for high resolution

2008-05-15 Thread William Scott
, Modulated Crystals, Crystal Perfection, X-ray Topography, Interests: ThimbleTack, skateboarding, RAGBRAI, and rollerskating ** William Scott [EMAIL PROTECTED] Sent by: CCP4 bulletin board CCP4BB@JISCMAIL.AC.UK 05/15/2008 12:09

Re: [ccp4bb] poll: cutoff for high resolution

2008-05-15 Thread William Scott
On May 15, 2008, at 12:40 PM, Ed Pozharski wrote: I was just trying to protect poor creatures, after all they [hydrogens] only got one electron to hold on to (:-) Ed. A less radical view (pun intended) suggests two. ;)

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