Hi all, Sorry for the non-CCP4 question. I've refined my structure using detwinned data in CNS (version 1.1, using the xxxxxx_xxxxxxx_twin.inp scripts under...
1238
sethchitayat
Apr 4, 2005 2:51 pm
hi, i am still unsettled about how cns uses the std. dev from the nmrview data to compute dihedral restraints. can someone explain this to me? thanks, seth...
1239
Christina Bourne
bournecr
Apr 8, 2005 8:36 pm
I am having trouble getting an NCS averaging script to run. It seems to me that I am having trouble with scaling (?), note these data sets (obs and fcalc)...
1240
marcelreese
Apr 12, 2005 7:16 pm
Message related to: http://www.pgroup.com/userforum/viewtopic.php?p=651#651 ### Dear All, Actually I had succesfully compiled CNS before on an Opteron...
1241
Nic Steussy
nsteussy
Apr 13, 2005 8:32 pm
All, I am having difficulty with a refinement. The situation is that I have good data to 1.8A and have refined the structure down to about 0.19/0.20...
1242
sandramike_05
Apr 14, 2005 9:56 pm
hello, can anyone tell me the mandatory 3d data sets required for unambigous proteins assignments...
1243
cnsbb@...
k_crowhurst
Apr 15, 2005 6:16 am
Hi, If you want to assign everything and have a double-labelled sample, then you should run: 1. HNCaCb (records amide H, N and the Ca/Cb chemical shifts for ...
1244
maximusram82
Apr 20, 2005 1:44 pm
hi everyone can anyone help me for installing xplor in linux thanks in advance p.ramanathan...
1245
marcelreese
Apr 20, 2005 1:47 pm
Dear all, actually you can avoid changing the source code in the c-file because CNS is already prepared to take a differently defined INTEGER type. Just use...
1246
dogontwofeet
Apr 21, 2005 6:21 am
Structure people: Perusing the archieve, I repeated see posts from protein NMR spectroscopists who attempt to do a torsion-mode structure calculation, and have...
1247
Wei Heng
weiheng@...
Apr 21, 2005 8:14 am
Dear all, I am a greenhand with Xplor. Before, I calculated protein strctures with CNS, and the .inp files were all edited via the Webpage form of CNS....
1248
Charles@...
Apr 21, 2005 2:07 pm
... Hash: SHA1 ... have you tried Xplor-NIH? http://nmr.cit.nih.gov/xplor-nih/ Charles ... Version: GnuPG v1.2.5 (GNU/Linux) Comment: Processed by Mailcrypt...
1249
Wei Heng
weiheng@...
Apr 22, 2005 5:09 pm
Dear All, The package "PARArestraints" has been incorporated into version 2.10 of Xplor-nih, right? I mean, if I installed ver. 2.10, I don't need to add the ...
1250
sethchitayat
Apr 25, 2005 3:14 pm
hi, does anyone have any idea what this means? calculating the 1st structure was ok..had problems with 2nd one generated. thanks, seth CENMAS: Information...
1251
Jian Xu
jxu@...
Apr 25, 2005 5:01 pm
I will be out of the office starting 04/25/2005 and will not return until 05/02/2005. I will respond to your message when I return....
1252
Kevin Matthew Jude
kmjxxx
Apr 26, 2005 12:26 am
Hello all- I am refining a 1.1 Ang protein structure, solved by MR. There is a huge (~80 sigma) peak in my Fo-Fc map. Due to it's position next to a Cys ...
1253
Eddy Arnold
life_sciences
Apr 26, 2005 2:37 am
Hi Kevin, Sounds like a whopper of a difference peak; also sounds like a great structure. A few thoughts: 1. You should refine occupancy of the Hg since it...
1254
Kevin Matthew Jude
kmjxxx
Apr 26, 2005 7:10 pm
Thanks Eddy- I've actually done a q refinement (99% occupied), but haven't tried anisotropc B's yet - maybe that is the ticket. As for the ripple effect - as I...
1255
dogontwofeet
Apr 26, 2005 7:45 pm
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"...
