Dear CNS users, I am refining a complex structure with CNS, which contains a hetero compound. I can not find the topology file and parameter file for it in...
1182
wob96
Jan 18, 2005 6:08 pm
Hi there, I'm a novice CNS/X-PLOR user and having a hard time to set up refinement for carbohydrates.. Does anyone have relevant experiences and if so could...
1183
Nic Steussy
nsteussy
Jan 19, 2005 5:58 pm
All, I have a situation where the cysteine in my active site is in two conformations. One conformation is modified by having an acetoacetyl group attached to...
1184
Luca Jovine
lucajovine
Jan 24, 2005 3:20 pm
POSTDOCTORAL POSITIONS IN PROTEIN CRYSTALLOGRAPHY AT KAROLINSKA INSTITUTET Two postdoctoral positions are available to study the structure and function of egg...
1185
Qun Wan
qunwan
Jan 26, 2005 7:16 pm
Hi, I have a question about individual b-factor refinement. I use optimize_rweight.inp to get the best rweight=0.02, and optimize_wa.inp to get the best...
1186
Martyn Symmons
martyn@...
Jan 26, 2005 7:25 pm
The optimize scripts work pretty well - another possibility is that you are using B-factor restraints in bindividual that are too tight - which is the default....
1187
Qun Wan
qunwan
Jan 28, 2005 7:01 pm
Hi, I have a question about atom selection in CNS. I want to omit 3 regions and get a electron density map with the script: sa_omit_map.inp. I have two...
1188
Philip D Jeffrey (pje...
pjeffrey@...
Jan 28, 2005 7:53 pm
Version 2 is closer, but the selection should read as if the test is applied for each atom, not for the whole ensemble at once. Therefore, if you rewrite #2...
1189
Gerard DVD Kleywegt
gerard@...
Jan 28, 2005 11:37 pm
Dear structural(-ly interested) biologist ! HIC-Up, the Hetero-compound Information Centre - Uppsala, has been updated and now contains information on 5,384...
1190
d.cullinan@...
dbculli
Jan 31, 2005 8:53 pm
Hello, all. I am trying to do a simulation of a small protein in a water box. The problem I am having is that, during the course of the simulation, the water...
1191
drhmcdonald
Feb 1, 2005 4:40 pm
Hi, I am having trouble running water_pick.inp on my linux machine. In the past, I have had no trouble running the water_pick.inp on an SGI machine. This is a...
1192
Yufeng
crystalatom
Feb 1, 2005 8:33 pm
Sorry for possible cross-posting. I have run a 3D version of N-hsqc-noesy-Nhsqc experiment where there are two heteronuclear dimensions but only one proton...
1193
sethchitayat
Feb 1, 2005 9:04 pm
Hi, I was wondering if anyone had their own working script that converts hnha data from nmrview to cns. I tried using the one available on ...
1194
sethchitayat
Feb 3, 2005 8:01 am
Hi, does anyone have a waterrefine.inp protocol that i can use? thanks, seth...
1195
sethchitayat
Feb 3, 2005 8:05 am
hi, 1. i have received several scripts that work, but I was wondering if someone had the patience to explain how cns converts the data from hz- phi angle....
1196
parasu_priya
Feb 5, 2005 7:51 am
Hi, I am new to working on the residual dipolar couplings in CNS. Can anyone tell me how to include the constraints and the format of the file that has to be...
1197
Dave
wiggly247
Feb 7, 2005 7:50 am
Hi - It's Superbowl Sunday here, so noone is here at work - except a superhard working yeast genetics grad student from another lab - Anyway, I collected some...
1198
Pilar Saiz Vela
psaiz@...
Feb 7, 2005 2:56 pm
Dear xplor/cns users, is there an easy way of putting a peptide inside a water box and perform with that system a molecular dynamics calculation? (as a final ...
1199
Robert Sweet
sweet@...
Feb 7, 2005 4:09 pm
The deadline to apply for RapiData 2005 is Monday 14 February. ... Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in...
1200
Afonso Duarte
duartenl
Feb 8, 2005 8:57 am
Hi I am trying to install CNS1.1 in a Fedora Core2 box. I have installed the f2c and fort77 and they seem to be working fine, still when I do a "make install" ...
1201
sethchitayat
Feb 8, 2005 4:06 pm
hi, I am in the process of trying to use cns for my structure calculation. my question is regarding how to increase the weighting of my noe/coupling and talos...
1202
lsvedula
Feb 15, 2005 5:42 pm
Dear bb: I solved a structure of an enzyme-intermediate analogue complex and based on mechanistic information, concluded that the inhibitor binds in an...
1203
cafandra
Feb 15, 2005 5:42 pm
Dear all I have a probleme in spectra calibration. Almost all my peaks in one of my spectrum are eliminated. The rest of the spectrum doesn't have a lot of...
1204
sethchitayat
Feb 15, 2005 5:43 pm
hi, is there a way in cns to determine a table of noes that details which ones are short, medium and long range?...
1205
Bryan W. Lepore
salmonrushdee
Feb 19, 2005 12:53 am
... %XFFT error encountered: Warning: Extreme factorization of FFT. [...] %XFFT: Resubmit with larger XRAY FFT MEMOry specification. %XFFT: Recommendation:...
1206
julien_lv
Feb 19, 2005 5:31 pm
Hi, I am doing some density modification with cns, and I want to do some phase extension. Unfortunately, the script density_modify.inp doesn't seem to work for...
1207
cafandra
Feb 19, 2005 5:32 pm
Hi everybody!! I have a problem with my NOE restraints a lot of them are elimitades during calibration in it0. The calib_spectra.out file has the next message:...
1208
sethchitayat
Feb 22, 2005 7:52 am
hi, i was wondering if someone had any idea as to why of my 20 converged structures, only 16 are converted to an accept.pdb file? what happened to the other...
1209
chen
chenmengen@...
Feb 23, 2005 9:17 am
NOC: a new free program to model/build, visualize and analysis protein structure. http://noc.ibp.ac.cn/ Any question reach me by chenmengen@......
1210
Shivender Shandilya
shiven_shand...
Feb 26, 2005 7:33 am
Hi All, Anyone who can point me towards a definitive answer for installing CNSSolve v1.1 on a machine with dual AMD Opteron processors, linux (suse 9.2) using...
