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

2012-02-16 Thread Charles W. Carter, Jr
For what it's worth, my own experience with the issue of scholarly publication and open access is nuanced enough that perhaps my two-bits worth can add to this discussion. In short, I agree both with Ian's previous message and with Herbert, and feel that the incompatibility between them goes to

[ccp4bb] William Nunn Lipscomb Jr "The Colonel"

2011-04-15 Thread Charles W. Carter, Jr
For some reason this news affects me deeply. I did not know Bill Lipscomb well, but I interacted closely with James when he was in the UNC Computer Science Department long ago, and members of the Colonel's scientific family have impacted me positively any number of times. So, I share the sorrow

[ccp4bb] Fwd: [ccp4bb] AMP-PNP Hydrolysis

2011-02-14 Thread Charles W. Carter, Jr
Once again, I've sent off a message only to one person that was intended for the BB. Begin forwarded message: > From: "Charles W. Carter, Jr" > Date: February 14, 2011 6:23:16 PM EST > To: Martin Picard > Subject: Re: [ccp4bb] AMP-PNP Hydrolysis > > I tak

[ccp4bb] Fwd: [ccp4bb] FW: [ccp4bb] Resolution and distance accuracies

2011-01-06 Thread Charles W. Carter, Jr
Begin forwarded message: > From: "Charles W. Carter, Jr" > Date: January 6, 2011 10:51:20 AM GMT+01:00 > To: Gerard Bricogne > Subject: Re: [ccp4bb] FW: [ccp4bb] Resolution and distance accuracies > > I echo Gérard's thought. > > Pascal Retailleau

[ccp4bb] generating separate pdb files

2010-12-13 Thread Charles W. Carter, Jr
I've run aground trying to find a program to write out individual pdb files from a long file with multiple (>100) models. My file does not contain separate chain IDs, so I cannot use moleman2 or splitpdb.p. I want to retain information about ligands, and so do not want to use drussel's program.

Re: [ccp4bb] rigorously compatible coordinate files

2010-08-20 Thread Charles W. Carter, Jr
> If the latter suffices and it is a one-off task, then I can do it for you. I > have an API for this kind of thing, but it is not documented...yet. > > James > > > > On Aug 20, 2010, at 9:50 AM, Charles W. Carter, Jr wrote: > >> Is there a program that will re

[ccp4bb] rigorously compatible coordinate files

2010-08-20 Thread Charles W. Carter, Jr
Is there a program that will read in a pdb coordinate file and re-order the side chain atoms in each residue according to a standard order? I've a program that compares two files for the same structure, but requires that the order of the atoms be the same in both cases. I'm using a variety of

[ccp4bb] Fwd: Referee report for Nature Reviews Molecular Cell Biology almost due

2010-06-10 Thread Charles W. Carter, Jr
DL, and Nature > Publishing Group will do all it can to bring this situation to a successful > conclusion as soon as possible. > > yours sincerely, > Arianne Heinrichs > > Arianne Heinrichs, PhD > chief editor Nature Reviews Molecular Cell Biology > > > > > --

[ccp4bb] Univ California boycott of Nature publishing group

2010-06-09 Thread Charles W. Carter, Jr
of letting Nature win this one. I have no assurance that my action was the right one, but I similarly have no doubt that for me joining the boycott was the only acceptable action for me. Charlie Begin forwarded message: > From: "Charles W. Carter, Jr" > Date: June 9, 2010 9:02:

[ccp4bb] Fwd: [ccp4bb] control of nucleation

2010-05-06 Thread Charles W. Carter, Jr
I mistakenly sent this off to Enrico, rather than to the CCP4BB. Apologies to Enrico. Begin forwarded message: > From: "Charles W. Carter, Jr" > Date: May 6, 2010 6:50:23 AM EDT > To: est...@cea.fr > Subject: Re: [ccp4bb] control of nucleation > > In fact, ther

[ccp4bb] debugging gfortran with gdb on MacOSX

2010-04-03 Thread Charles W. Carter, Jr
I'm trying to compile a fortran program (infac.f) to run under MacOSX. It compiles and runs normally for some, but not all input specifications. Often, instead of proceeding, it hangs. I can find no evidence in either the gfortran or gdb manuals on how to compile the source code so as to in

[ccp4bb] Fwd: [ccp4bb] anomalous difference fourier maps

2010-02-19 Thread Charles W. Carter, Jr
Begin forwarded message: From: "Charles W. Carter, Jr" Date: February 19, 2010 10:28:55 AM EST To: "George M. Sheldrick" Subject: Re: [ccp4bb] anomalous difference fourier maps I'm also inclined to join this discussion. I agree with both Gérard and George. I

Re: [ccp4bb] Experimental design and response surface methods for crystal optimization

2009-05-15 Thread Charles W. Carter Jr.
Christian, I happened to see your post to the CCP4 bulletin board. In answer to your question, we continue to base all of our work on proper experimental design. Two papers cited below document the flexibility and power of response surface methods in biochemical experimentation, especiall

[ccp4bb] Fwd: [ccp4bb] X-Ray versus NMR Structure

2008-11-15 Thread Charles W. Carter Jr.
Begin forwarded message: From: "Charles W. Carter Jr." <[EMAIL PROTECTED]> Date: November 15, 2008 9:51:36 AM EST To: Boaz Shaanan <[EMAIL PROTECTED]> Subject: Re: [ccp4bb] X-Ray versus NMR Structure Boaz: I have always and still fee that this paper is a landmark, b

Re: [ccp4bb] question about getting rid of model bias in refinement

2008-07-26 Thread Charles W. Carter Jr.
Sun, I'm most of the way to one side of this debate: I believe that it is not possible to emerge fully from model bias without avoiding it in the first place with experimental phases. I may be overly pessimistic, but have considerable experience supporting at least skepticism. My inter

[ccp4bb] Real Space Correlation coefficients

2007-02-20 Thread Charles W. Carter Jr.
Is there a CCP4 program that will calculate residue-by-residue correlation coefficients for a molecular replacement solution and an experimentally phased map? Thanks, Charlie **UNCrystallographers NOTE new website url** [EMAIL PROTECTED] http://xtal.med.unc.edu/CARTER