All: I observe the following in the log file, at the end of an anneal.inp run: 1. Two error messages, labeled XRSQRT-ERR and EVALUATE-ERR 2. "R.m.s. diff....
1256
Tan Tien Chye
tantienchye
Apr 27, 2005 7:56 am
Hi I am trying to run anneal or refine for a pdb file that contains a protein and glucose molecule. And I keep getting the following error message. ERROR:...
1257
sethchitayat
Apr 27, 2005 12:38 pm
Hi, does anyone know how to refine a set of starting structures using cns? thanks, Seth...
1258
Mark A. White
white@...
Apr 27, 2005 2:44 pm
Tan, Try fixing any ligands in the anneal.inp script. Other times the annealing can fail if you have too many molecules (i.e. NCS), in which case the values...
1259
laurence_l_2005
Apr 29, 2005 8:32 pm
Are there any (minor or major) problems to running CNS on Windows XP? Does CNS still have the 2 GB memory limit imposed by 32-bit compilation when running on...
1260
laurence_l_2005
Apr 30, 2005 6:52 am
Is there a 64bit CNS available to run on Windows XP x64 ? Anyone know if/when one will become available ? Thanks, Laurence...
1261
Robert Sweet
sweet@...
May 2, 2005 12:10 am
We're holding a workshop on this topic in three weeks -- on Monday 23 May at the NSLS. It will be on the day before the NSLS annual user meeting: ...
1262
Paul Riley
rileyduff
May 2, 2005 10:00 am
I have no problems using CNS on XP, ever since one of the list members sent me info on setting up the environment the right way. It takes about 20 minutes to...
1263
Eddy Arnold
life_sciences
May 2, 2005 10:24 pm
Hi Kevin, Actually, thinking about it later, since this was an Fo-Fc map, there shouldn't necessarily be strong ripples, at least not due to series termination...
1264
Guangteng Wu
gtwu_b
May 5, 2005 6:35 am
Hello, I have a question on using omit_map utility of CNS program. The AU of my crystal cell has 8 molecules. I calculated model_map_2fofc ...
1265
Eddy Arnold
life_sciences
May 5, 2005 5:44 pm
Hi Kevin, It sounds as if there could be an error in the scale factor. If strong scatterers persistently give large positive peaks, then the scale factor for...
1266
Wei Heng
weiheng@...
May 6, 2005 8:04 am
Dear All, Could anyone please explain to me what the term "improper dihedral angle" exactly means, and what the difference between "improper dihedral angle"...
1267
Gerard DVD Kleywegt
gerard@...
May 6, 2005 9:12 am
hi, a torsion (or dihedral) angle describes a torsion around a chemical bond, e.g. the omega torsion along a protein's backbone (CAi-Ci-Ni+1-CAi+1) describes...
1268
cnsbb@...
May 6, 2005 4:07 pm
The other day I became frusterated that the GNU-Darwin package collection was off-line. All I wanted to do was help someone use povscript on their new G5...
1269
Zeljko Dzakula
zdz@...
May 6, 2005 6:10 pm
... and ... identical ... Well, I ... "IMPRoper"; in ... angle ... A dihedral or torsion angle F corresponding to four non-colinear atoms i, j, k, and l is the...
1270
sethchitayat
May 11, 2005 2:22 pm
hi, i was able to get an ensemble of 23 structures with an rmsd of 0.925 without any dihedral angle restraints (i.e. strictly based on noe data). i am finding...
1271
Margarida Archer
archer@...
May 12, 2005 12:42 am
Dear all, I would like to make an announcement of a course that might be of interest to some of you: Professor So Iwata (IC London, UK) and Margarida Archer...
1272
Brian Smith
brian_o_smith
May 12, 2005 8:58 am
... TALOS is fine for getting structure caculations started, or where you lack real data, but has only limited accuracy - i.e. some of its predictions will be...
1273
hllaihanju
May 17, 2005 5:56 pm
dear sir, hi when refinement a structure of cyclo-peptide, what I should do with the protein.link or protein.top,so that the peptide can link the first peptide...
1274
hllaihanju
May 17, 2005 5:57 pm
dear group, hi when I refine structure of cyclopeptide ,how should I do so that the first peptide can link to the last peptide ? by the way,the peptides are...
1275
tamu_jason
May 22, 2005 4:10 pm
Hello, there, I am trying to install XPLOR on fedora core3. I have followed the instruction of XPLOR3851. 1. Edit ulogin.com in order to define the compiler...
1276
Charles@...
May 23, 2005 4:25 pm
... Hash: SHA1 Hi-- ... you might try a binary Xplor-NIH package from http://nmr.cit.nih.gov/xplor-nih/ Xplor-NIH is backward compatible with X-PLOR 3.851 ...
1277
Joel Tyndall
joel.tyndall@...
Jun 2, 2005 6:28 am
Hi folks, Trying to install cns on RHE3 (amd64) machine. I know it can be done I'm just not smart enough to nut it out. I have sorted the architecture error...
1278
bga0129
Jun 4, 2005 7:05 am
sir, Trying run aria to caculate protein structure, following message were displayed. I need help,thanks a lot! Traceback (innermost last): File...
1279
Xiang(Simon) Wang
sim_wang
Jun 11, 2005 1:30 am
Dear all: We developed a novel loop prediction method and validated on a number of crystal structure successfully. However, when working on an intracellular...
1280
Yoram A. Puius, MD, PhD
y.puius@...
Jun 12, 2005 7:44 am
Some thoughts: 1) Being a membrane protein, the crystallization conditions are probably odd. When you minimized, did you use a dielectric constant approriate...
1281
Gerard DVD Kleywegt
gerard@...
Jun 21, 2005 2:36 pm
... yoram is absolutely right, of course. i just wanted to add that if the structure factors were deposited, there's a good chance that the electron density...
1282
mrevingt2
Jun 22, 2005 5:46 am
I am running CNS on a Mac OSX 10.3.9. My dihedral energies are too high when I check the output files for all of my dihedral restraints, I get ...
1283
Joel Tyndall
joel.tyndall@...
Jun 30, 2005 9:15 pm
Hi folks, Having managed to refine my structure I have hit a wall when trying to run xtal_pdbsubmission.inp. My problem is I don't know the syntax to input the...
1284
CNS ER
cns_er
Jul 1, 2005 6:45 am
Dear folks, I tried to install CNS 1.1 to my Redhat 9 Linux system. I got the following error message. I am new to CNS and Linux. I will highly appreciate if...
