I was trying to set up the calculation and it worked for the first time; however I got the error message during the second trial ( the only thing I changed was...
1572
Charles@...
Apr 4, 2007 4:44 pm
... Hash: SHA1 Hello-- You should post questions about Xplor-NIH to the proper mailing list: xplor-nih@... Also, please do not send HTML mail to...
1573
Khristine Anderson
michaelwilmarth
Apr 18, 2007 11:57 am
Pharmaceutical Account Manager – EUROPE Here is a new opportunity for your review: A technology leader in computational chemistry for drug and materials ...
1574
sk_bn
Apr 25, 2007 4:32 pm
Hi, I am working on a protein with 2 monomers per asu and I would like to a fix couple residues in each of them Your help is greatly appreciated. _ben...
1575
Juergen J. Mueller
jjm@...
Apr 26, 2007 7:48 am
Protein crystallographer The crystallography group at the Max-Delbrück Center for Molecular Medicine Berlin-Buch is recruiting a protein crystallographer at...
1576
Cathy Lawson
xtal107
May 3, 2007 5:20 pm
***wwPDB Announcement: Release of Remediated PDB Data*** The wwPDB has collaborated on a project to remediate the PDB archive and create a new set of corrected...
1577
jeanwatermeyer
May 11, 2007 11:41 am
Hi all I have a problem with anneal.inp: When I run the anneal script for my structure containing novel ligand, the program fails before the start of the...
1578
chenmengen
May 17, 2007 6:16 pm
New version NOC-3.0 is released for Windows/Linux/Mac OSX/FreeBSD/Solaris with source code. Downloading is available at http://noch.sourceforge.net NOC is: a...
1579
mickoala
May 19, 2007 6:55 pm
Hi, I have some problems with water_pick. When I use it to find waters for a structure with 1.4 A resolution using pdb file generated after bgroup, the program...
1580
jean
jeanwatermeyer
May 23, 2007 7:06 am
Thank you all for your suggestions. Unfortunately I am still stuck with the segmentation fault problem. The swap partition is mounted fine. Setting max_chains...
1581
ginaclayton123
May 23, 2007 2:42 pm
Hi there I would like to modify the cns script density_modify to be able to have more than one mask i.e. to accept say two or three masks plus the solvent mask...
1582
brian_o_smith
May 24, 2007 3:21 pm
... at (2) ... associated with it. Does anyone have any insight? I see the same on my FC4 machines with gcc-gfortran-4.0.2-8. The workaround on these machines...
1583
brian_o_smith
May 24, 2007 3:29 pm
I was able to compile CNS v1.1 (with ARIA and ISAC modifications) under Fedora Core 6 i386 using gfortran by making the following modifications after examining...
1584
jean
jeanwatermeyer
May 29, 2007 8:45 am
Hi all I seem to have got it to work, although the reason for the problem remains a mystery. There seems to have been an error in the protein component (by a...
1585
hberlioz77
May 30, 2007 10:55 am
Hi all, I'm getting this ATOM CHECK ERROR in my calculation but I really cann't understand why! HA of PRO 139 is present both in PSF and PDB file. Any clue? ...
1586
siva kumar
sivaphy
May 30, 2007 3:39 pm
Hi All, I am using CNS for the first time. In the anneal.out file, I am getting the following error message for all the protein atoms. %ATMCHK-ERR: unknown...
1587
krystalografia
Jun 1, 2007 4:21 am
I am trying to run mad_phase (sad_phase) but keep getting an error: XRAY> set message=off echo=off end %DO-ERR: unrecognized statement or variable/type...
1588
Christian Biertumpfel
cbiertue
Jun 1, 2007 5:38 am
Hi Leslie, Your errors might come from wrong data label assignments or simply a forgotten ";". Good luck, christian ... ...
1589
Gerard DVD Kleywegt
gerard@...
Jun 5, 2007 7:58 pm
Dear structural(-ly interested) biologist ! HIC-Up, the Hetero-compound Information Centre - Uppsala, has been updated and now contains information on 7,452...
1590
rehseca
Jun 12, 2007 7:25 am
Embarrasing if this is trivial but using CNS_1.2 after I run get_ncs I should be able to superimpose the A molecule on the B molecule using the A to B matrix...
1591
pietroroversi
Jun 12, 2007 6:12 pm
Dear CNS developers, while compiling CNS 1.2 on ,y linux box using the g77install option, I get the following error: gcc -o to_cns -O to_cns.c -lm lex...
1592
vkabas
Jun 12, 2007 10:22 pm
Hi all, I have been trying to do anneal with same ligand with two different conformation. I have used xplo2d to generate the topology and parameter file ...
1593
oldclifford
Jun 13, 2007 10:09 pm
Hi, everyone: I am trying to refine my data set which is p3121 with partial twinning. In CNS 1.2 I can not find some inp files (composite_map) which is in twin...
1594
Sanishvili, Ruslan
rsanishvili@...
Jun 14, 2007 10:14 pm
Dear Colleagues, We are pleased to announce a new mini-beam capability at the two GM/CA-CAT undulator beamlines in Sector 23 of the APS. We have implemented an...
1595
Sanishvili, Ruslan
rsanishvili@...
Jun 15, 2007 4:12 pm
Dear Colleagues, Correct flux in our mini-beam announcement (see below) should have been 1-2x1011. Originally quoted flux is that of a full beam. We apologize...
1596
oldclifford
Jun 27, 2007 6:00 am
Hi, all: I am trying to refine a structure solved by MR with phaser. The pdb we got had 81% residues in most favoured regions. However, after one round of...
1597
leo10081975
Jul 2, 2007 5:07 am
I think someone has asked this topic already but there seems no answers for it. Anyway, could anyone please provide an example of anneal.inp file for joint NMR...
1598
Boaz Shaanan
boaz_shaanan
Jul 2, 2007 9:47 am
Hi, Do you really mean joint X-ray/NMR refinement (as described in our Science 1992 paper) or do you just mean inclusion of distant-restraints "a-la NMR" in an...
1599
Swanand Gore
swanand_gore...
Jul 7, 2007 8:27 am
Hello All, I need to know which top/par files to use in CNS to refine RNA structures with modified bases e.g. 1MG, PSU etc. If I download the corresponding...
1600
Paul Adams
PDAdams@...
Jul 10, 2007 5:29 pm
======================================================================== == Synchrotron Beam Time available for Macromolecular Crystallography at Berkeley...
