Re: [ccp4bb] Introducing the UNTANGLE Challenge

2024-01-21 Thread Herbert J. Bernstein
Have you considered the impact of tunneling? Your rope crossings are not perfect barriers. On Sat, Jan 20, 2024 at 6:09 PM James Holton wrote: > Update: > > I've gotten some feedback asking for clarity on what I mean by "tangled". > I paste here a visual aid: > > > The protein chains in an ense

Re: [ccp4bb] nearestcell

2023-12-27 Thread Herbert J. Bernstein
That is a live link to sauc, but I have not updated the database from the PDB in a while. Let me know if there is an urgent need for an update, Otherwise I am planning one for March. I normally build the database from COD and the PDB, but if CCDC wishes, we can add the CSD to the mix. For the

Re: [ccp4bb] open review?

2022-06-22 Thread Herbert J. Bernstein
Dear James, I think open reviews would be a major improvement in the grants review process. Most grant reviews are done carefully and honestly, but I have seen some that were clearly written carelessly and dishonestly that would not have been submitted if the reviewers knew they would have to pu

[ccp4bb] HDRMX virtual meeting 27-28 April 2022

2022-04-18 Thread Herbert J. Bernstein
thousands of frames per second -- possible in the longer term. If you are interested in attending via Zoom, please register at: https://www.bnl.gov/hdrmx2022/ -- Dale Kreitler, dkreit...@bnl.gov Herbert J. Bernstein, hbernst...@bnl.gov

Re: [ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread Herbert J. Bernstein
The zenodo policies seem to the most workable as a start. I would suggest contacting them for the cases that go over 50GB, but at worst splitting into 50GB chunks. -- Herbert On Fri, Jan 18, 2019 at 10:49 AM Andreas Förster < andreas.foers...@dectris.com> wrote: > Hi Aaron, > > can you slice yo

Re: [ccp4bb] Long term storage for raw images/ crystallographic data sets

2018-11-30 Thread Herbert J. Bernstein
Dear Colleagues, May I suggest that those who are at Universities take a look at the G-suite for Education https://edu.google.com/products/gsuite-for-education/editions/?modal_active=none which provides unlimited cloud storage for free to educational institutions. Regards, Herbert On T

Re: [ccp4bb] Should we still keep copies of all raw data?

2018-07-14 Thread Herbert J. Bernstein
Dear James, Perhaps it is time for us to admit that this is too large, expensive and complex a problem for us to resolve without help from one or more of the commercial data managers, such as Google or Amazon. I know that dealing with ads is a nuisance, introducing a loss of time for research,

[ccp4bb] Updated SAUC Cell Database

2017-12-29 Thread Herbert J. Bernstein
own version locally, the source is available in the sauc.git repository iterate project at http://sf.net/projects/iterate at https://sourceforge.net/p/iterate/sauc/ci/master/tree/ or on github at https://github.com/yayahjb/sauc -- Herbert J. Bernstein yaya...@gmail.com

Re: [ccp4bb] similar unit cell

2017-06-18 Thread Herbert J. Bernstein
Try http://iterate.sourceforge.net/sauc-1.0.0/ which finds 4Y42 as closest for both cells, but lots of others nearby. On Sun, Jun 18, 2017 at 10:39 AM, James Holton wrote: > > By the way. Does anyone out there have a unit cell search engine still > running? The two mentioned on this thread s

Re: [ccp4bb] Correct reading of HDF5 (meta)data

2017-03-24 Thread Herbert J. Bernstein
Dear Colleagues, The information Graeme is requesting would be very helpful in making accurate NeXus/HDF5, minicbf, and full cbf beamline templates. We would be happy to host the beamline photographs on the HDRMX web site ( www.medsbio.org/hdrmx). These photographs would be even more useful if

[ccp4bb] SAUC cell search now includes COD cells as well as PDB

2016-11-27 Thread Herbert J. Bernstein
The unit cell search at http://iterate.sf.net/sauc/ now includes 368 thousand Crystallographic Open Database (COD) cells through 26 November 2016, as well as 111 thousand PDB cells through 18 November 2016. Please report problems to yaya...@gmail.com -- H. J. Bernstein

[ccp4bb] Comments needed CBF X-axis definition ambiguity

2014-05-08 Thread Herbert J. Bernstein
apologies, Herbert J. Bernstein -- Herbert J. Bernstein Professor of Mathematics and Computer Science Dowling College, Brookhaven Campus, A210/B205 1300 William Floyd Parkway, Shirley, NY, 11967 +1-631-244-1328 Lab: +1-631

Re: [ccp4bb] mmCIF as working format?

2013-08-05 Thread Herbert J. Bernstein
Dear Colleagues, This exchange is a wonderful illustration of the simple fact that different scientists work differently, favoring different approach and different tools. For some, the latest and greatest formats and support systems are what they need to be productive. For a surprising large n

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-05 Thread Herbert J. Bernstein
Dear Colleagues, Clearly, no system will be able to perfectly preserve every pixel of every dataset collected at a cost that can be afforded. Resources are finite and we must set priorities. I would suggest that, in order of declining priority, we try our best to retain: 1. raw data that

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-03 Thread Herbert J. Bernstein
Dear Colleagues, One thing that would help is avoiding misappropriated priority of research results would be to join the math and physics community in their robust use of open-access preprints in arXiv. Such public preprints establish reliable timelines for research credit and help to ensu

Re: [ccp4bb] Fwd: HR3699, Research Works Act

2012-02-16 Thread Herbert J. Bernstein
r your detailed explanation. I had missed the important point that it's the requirement on the authors to assent to open access after a year, which the proposed Bill seeks to abolish, that's critical here. I will go and sign the petition right now! Best wishes -- Ian On 16 February 2012

Re: [ccp4bb] Fwd: HR3699, Research Works Act

2012-02-16 Thread Herbert J. Bernstein
Dear Colleagues, Acta participates very nicely and fully in the NIH Open Access program. After one year of the normal restricted access any NIH-funded paper automatically enters the NIH open access system. The journals get to get their revenue when the paper is most in demand, but the com

Re: [ccp4bb] Fwd: HR3699, Research Works Act

2012-02-16 Thread Herbert J. Bernstein
.AC.UK] On Behalf Of Herbert J. Bernstein Sent: Thursday, February 16, 2012 8:16 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Fwd: HR3699, Research Works Act Dear Ian, You are mistaken. The proposed law has nothing to do with preventing the encouragement people to break copyright law. It

Re: [ccp4bb] Fwd: HR3699, Research Works Act

2012-02-16 Thread Herbert J. Bernstein
Dear Ian, You are mistaken. The proposed law has nothing to do with preventing the encouragement people to break copyright law. It has everything to do with trying to kill the very reasonable NIH open access policy that properly balances the rights of publishers with the rights of authors and

Re: [ccp4bb] image compression

2011-11-08 Thread Herbert J. Bernstein
ADSC has been a leader in supporting compressed CBF's. = Herbert J. Bernstein Professor of Mathematics and Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY,

Re: [ccp4bb] image compression

2011-11-08 Thread Herbert J. Bernstein
the enemy of the good. James is proposing something good. Regards, Herbert ============= Herbert J. Bernstein Professor of Mathematics and Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakda

Re: [ccp4bb] image compression

2011-11-07 Thread Herbert J. Bernstein
collective nose at lossy images? Even if it means waiting 6 years for "Nielsen's Law" to make up the difference in network bandwidth? -James Holton MAD Scientist On Mon, Nov 7, 2011 at 10:01 AM, Herbert J. Bernstein wrote: This is a very good question. I would suggest that

Re: [ccp4bb] image compression

2011-11-07 Thread Herbert J. Bernstein
option in CBFlib. Right now all the compressions we have are lossless. Regards, Herbert = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769

Re: [ccp4bb] To archive or not to archive, that's the question!

2011-10-29 Thread Herbert J. Bernstein
, Herbert = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 y...@dowling.edu

Re: [ccp4bb] To archive or not to archive, that's the question!

2011-10-29 Thread Herbert J. Bernstein
onal. Any similarity to actual opinions, living or dead, is purely coincidental. ** Little known gastromathematical curiosity: let "z" be the radius and "a" the thickness of a pizza. Then the volume

Re: [ccp4bb] To archive or not to archive, that's the question!

2011-10-28 Thread Herbert J. Bernstein
s involved. This might be a good time to try to get a consensus of the scientific community of what approach to IP law would best serve our interests going forward. The current situation seems a bit messy. Regards, Herbert ===== Herbert J.

Re: [ccp4bb] IUCr committees, depositing images

2011-10-26 Thread Herbert J. Bernstein
e do not let the perfect be the enemy of the good. Regards, Herbert ============= Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769

Re: [ccp4bb] IUCr committees, depositing images

2011-10-25 Thread Herbert J. Bernstein
s. James -- ===== Herbert J. Bernstein, Professor of Computer Science Dowling College, Brookhaven Campus, B111B 1300 William Floyd Parkway, Shirley, NY, 11967 +1-631-244-1328 Lab: +1-631-244-1935 Cell: +1-631-428-1397

Re: [ccp4bb] Mac OSX 10.7 Lion

2011-09-10 Thread Herbert J. Bernstein
William G. Scott Contact info: http://chemistry.ucsc.edu/~wgscott/ Harry -- Dr Harry Powell, MRC Laboratory of Molecular Biology, Hills Road, Cambridge, CB2 0QH -- = Herbert J. Bernstein, Professor of Computer Science Dowling C

Re: [ccp4bb] Software to Produce Linear Map of Surface Accessible Residues

2010-11-02 Thread Herbert J. Bernstein
Try RasMol 2.7.5, e.g. load ../data/pdb1w0k.ent restrict not hoh map generate LRsurf dots map select atom within 1.8 show selected = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121

Re: [ccp4bb] Whither pymol?

2010-09-21 Thread Herbert J. Bernstein
he Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University of California at Santa Cruz Santa Cruz, California 95064 USA phone: +1-831-459-5367 (office) +1-831-459-5292 (lab) fax:+1-831-4593139 (fax) -- ==

[ccp4bb] Important proposed changes in CIF

2010-07-11 Thread Herbert J. Bernstein
up would welcome any feedback you may have on this specification, whether through open discussion on this list or by contacting members of the working group (see the online discussion archive for names of the participants). = Herbert J. Bernstein

Re: [ccp4bb] lossy compression of diffraction images

2010-05-09 Thread Herbert J. Bernstein
= Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 y...@dowling.edu

Re: [ccp4bb] Refining against images instead of only reflections

2010-01-20 Thread Herbert J. Bernstein
I agree with Bernhard -- both on the soundness of the idea and on the difficulty in finding the right home for it in NSF or NIH, but I would suggest giving it a try. -- Herbert = Herbert J. Bernstein, Professor of Computer Science Dowling

Re: [ccp4bb] Warren DeLano

2009-11-05 Thread Herbert J. Bernstein
reate an award in his name to be given to people who carry on his ideals. Those ideals deserve to be encoraged and perpetuated. With deepest condolences to his family, Herbert ===== Herbert J. Bernstein, Professor of Computer Science Do

Re: [ccp4bb] I compressed my images by ~ a factor of two, and they load and process in mosflm faster

2009-09-22 Thread Herbert J. Bernstein
. = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 y...@dowling.edu = On Mon, 21 Sep 2009, Harry Powell

[ccp4bb] RasMol 2.7.5 Release

2009-07-24 Thread Herbert J. Bernstein
CBFlib 0.8.1 kit to address the problem in loading core CIF data files. = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631

[ccp4bb] Testers needed for RasMol 2.7.5

2009-07-17 Thread Herbert J. Bernstein
://sbevsl.wiki.sourceforge.net/Movie+Making+Commands Bug reports, comments, correction and suggestions would be appreciated Please report problems to y...@bernstein-plus-sons.com = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer

Re: [ccp4bb] 3 positions available in the CCP4 core group

2009-06-03 Thread Herbert J. Bernstein
My apologies to the list. That was intended as an off-list comment. = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631

Re: [ccp4bb] 3 positions available in the CCP4 core group

2009-06-03 Thread Herbert J. Bernstein
FBU259 LEAD COMPUTATIONAL SCIENTIST looks like a wonderful job. Think what Larry could do with it. It is a shame he is not portable. = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121

Re: [ccp4bb] images

2009-03-18 Thread Herbert J. Bernstein
Some of us have already been discussing that possibility. -- Herbert = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631

Re: [ccp4bb] images

2009-03-18 Thread Herbert J. Bernstein
rbert ===== Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 y...@dowlin

Re: [ccp4bb] images

2009-03-16 Thread Herbert J. Bernstein
nth from now, and we have good, if not perfect, solutions available for many, if not all, of the technical issues involved. Is it really wise to let this opportunity pass us by? Regards, Herbert ============= Herbert J. Bernstein, Professor

Re: [ccp4bb] cl.exe

2009-03-12 Thread Herbert J. Bernstein
Have you considered gcc under MINGW? It produced more stable code that runs under more versions of windows than CL. = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour

Re: [ccp4bb] Non-sequential residue numbering?

2008-09-19 Thread Herbert J. Bernstein
mp; Molecular Pharmacology and The Sandler Center for Basic Research in Parasitic Diseases Phone: 415-514-3426 FAX: 415-502-8193 E-mail: [EMAIL PROTECTED] QB3/Byers Hall 508C 1700 4th Street University of California San Francisco, CA 94158-2550 USPS: UCSF MC 2550 Byers Hall Room 508 1700 4th Street

[ccp4bb] LGPL for more of CBFlib

2008-05-23 Thread Herbert J. Bernstein
package and you may link to the functions in the CBFlib package from a proprietary program just as you may link to glibc or to the trigonometry functions in the libm math library. Use it in good health. -- Herbert J. Bernstein -- = Herbert J

[ccp4bb] Raw Image Workshop BNL 22 May 08

2008-05-03 Thread Herbert J. Bernstein
abstract deadline is Friday, 9 May 2008 and the handout deadline is Wednesday, 14 May 2008. -- = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769

[ccp4bb] Registration deadline Workshop on Raw Image Format

2008-04-13 Thread Herbert J. Bernstein
. -- = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 [EMAIL PROTECTED] =

[ccp4bb] RasMol: 2.7.4.2 binaries updated

2008-04-12 Thread Herbert J. Bernstein
useful, we hope that you will consider making a donation to help support further development via the sourceforge donation system. Herbert J. Bernstein yaya-hjb at users.sourceforge.net openrasmol.sourceforge.net -- = Herbert J. Bernstein, Professor

[ccp4bb] Non-US participants at Workshop on Raw Image Formats in Structural Biology

2008-03-21 Thread Herbert J. Bernstein
fee, but space is limited, so registration will be required. Lunch will be provided. If you are interested in participating, please email [EMAIL PROTECTED] no later than 15 April 2008. The new imgCIF workshop series has been funded in part by NSF, NIH and DOE. -- ======

[ccp4bb] Workshop on Raw Image Formats in Structural Biology

2008-03-19 Thread Herbert J. Bernstein
registration will be required. Lunch will be provided. If you are interested in participating, please email [EMAIL PROTECTED] no later than 15 April 2008. The new imgCIF workshop series has been funded in part by NSF, NIH and DOE. -- = Herbert J

Re: [ccp4bb] Missing fonts...

2008-03-05 Thread Herbert J. Bernstein
ry of Molecular Biology, MRC Centre, Hills Road, Cambridge, CB2 2QH -- ========= Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769

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

2008-01-09 Thread Herbert J. Bernstein
r a plural is to say "each table 1". -- Herbert ============= Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-6

Re: [ccp4bb] converting structure factor files to mtz files

2007-10-31 Thread Herbert J. Bernstein
0.00 0.00 ? ? ? ? ? ? ? ? ? ? -47 1 3 17.00 0.00 0.00 ? ? ? ? ? ? ? ? ? -- ============= Herbert J. Bernstein, Professor of Computer Scienc

Re: [ccp4bb] Why wwPDB and members are doing a poor job.

2007-09-19 Thread Herbert J. Bernstein
Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. -- -- = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 [EMAIL PROTECTED] =

Re: [ccp4bb] diffraction images images/jpeg2000

2007-08-21 Thread Herbert J. Bernstein
= Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 [EMAIL PROTECTED] = On Mon, 20

Re: [ccp4bb] PDB format survey?

2007-08-11 Thread Herbert J. Bernstein
ot be unambiguously parsed without advice from the delphic oracle. Regards, Herbert J. Bernstein ===== Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY,

Re: [ccp4bb] PDB format survey?

2007-08-10 Thread Herbert J. Bernstein
quot; The code changes for graphics programs are fairly simple, since most things are in the same place in very similar formats, just with more of a range. -- HJB ===== Herbert J. Bernstein, Professor of Computer Science Dowling College, Kram

Re: [ccp4bb] PDB format survey?

2007-08-10 Thread Herbert J. Bernstein
runs from the page being down. We had a couple of bad power failures, and that machine is not back in service yet, but the spec is available. Regards, Herbet J. Bernstein ===== Herbert J. Bernstein, Professor of Computer Science Dowli

[ccp4bb] imgCIF workshops at BSR 2007

2007-08-02 Thread Herbert J. Bernstein
your name if you will be joining us for lunch on Tuesday, 14 August 2007 if you will be joining us for lunch on Friday, 17 August 2007 Please send this message no later than 12:00 GMT on Friday, 3 August 2007. Thank you for your cooperation. Rega

[ccp4bb] RasWin binary supporting PDB format V3 available

2007-07-15 Thread Herbert J. Bernstein
compatibility with older formats is in progress, but users of current remediated PDB entries are encouraged to use this new version now. -- = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121

[ccp4bb] imgCIF workshops, 14 and 17 Aug 2007

2007-07-11 Thread Herbert J. Bernstein
experimental data in structural biology, these workshops may prove interesting for you. Thanks to funding from DOE, NSF and NIH we have some funds to help with travel to these workshops. If you need assistance, please contact us. For further information and to register please contact Herbert J. Bernstein

Re: [ccp4bb] The CCP4 license is ambiguous

2007-07-06 Thread Herbert J. Bernstein
otron 800 Blackburn Road Clayton, VIC 3168 Australia Attachment converted: Macintosh HD:Untitled 15 (/) (0016B5AD) -- = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121

Re: [ccp4bb] The CCP4 license is ambiguous

2007-07-03 Thread Herbert J. Bernstein
"single program" is my own imprecise term, not a specific legal wording that is under dispute. -- Ethan A Merritt -- = Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 [EMAIL PROTECTED] =

[ccp4bb] Agenda for BNL imgCIF workshop

2007-05-13 Thread Herbert J. Bernstein
provided. Space is limited so ... Important: Even if you are already registered for the CFN/NSLS meeting or are a local BNL person, it is important to contact us if you wish to attend so we can be sure to have enough chairs and food. Please send email to Herbert J. Bernstein and Bob Sweet at [EMAIL

[ccp4bb] imgCIF workshop (new series) at BSR 2007

2007-04-16 Thread Herbert J. Bernstein
introduction to the subject, there will also be a working lunch during the BSR meeting in Manchester. The time and room will be announced on the MEDSBIO.org web site and at the meeting. For further information and to register please contact Herbert J. Bernstein and Alun Ashton at [EMAIL PROTECTED

[ccp4bb] imgCIF workshop at BNL on 24 May 2007

2007-03-13 Thread Herbert J. Bernstein
Second imgCIF workshop (new series) at BNL after NSLS/CFN meeting: Synchrotron Image-Data Format Workshop Herbert J. Bernstein, [EMAIL PROTECTED] Robert M. Sweet, [EMAIL PROTECTED] Sponsored by DOE under grant ER64212-1027708-0011962, NSF under grant DBI-0610407. NIH support pending. There