Dear all, I'm trying to fit the inhibitor in the electron density map using* Hic-Up* . but i'm facingproblem in converting the doc file to cns readable...
1865
gustavo.fuertesv
gustavo.fuer...
Dec 3, 2009 10:10 am
Hi everybody! I'm new to both CNS and CHI. I downloaded and installed the binary for CNS 1.21 from the web and CHI1.1 from Paul on a machine running Fedora 8....
1866
Julie Fisher
j.fisher@...
Dec 3, 2009 12:10 pm
Dear All Can someone tell me the correct format for inputting 'J' coupling constants ? Thanks Julie ************************************* Dr. Julie Fisher ...
1867
Ed Pozharski
pozharski
Dec 3, 2009 5:36 pm
What "doc file"? ... --...
1868
Ed Pozharski
pozharski
Dec 4, 2009 3:50 pm
Are you running CNS on windows? Anyway, my question is what file contains and why do you need to "convert" it? All the input files for CNS are in plain text....
1869
Tru Huynh
tru@...
Dec 8, 2009 1:16 pm
... I can confirm that the attached files are correcting the same issue on our CentOS-5 x86_64 machines. [tru@liberte cns_solve_1.21]$ ifort -V Intel(R)...
1870
Robert Sweet
sweet@...
Dec 15, 2009 2:16 pm
We are offering RapiData 2010, the twelvth offering of our popular course: Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in...
1871
Kay Diederichs
kay.diederichs@...
Dec 15, 2009 4:26 pm
Dear all, we've been using the *allhdg topology and parameter files in the hope of being able to minimize some models (without experimental data). However we...
1872
Ed Pozharski
pozharski
Dec 15, 2009 5:04 pm
Kay, are you using model_minimize.inp or something homemade? Ed. ... -- Edwin Pozharski, PhD, Assistant Professor University of Maryland, Baltimore ... When...
1873
Kay Diederichs
kay.diederichs@...
Dec 16, 2009 6:37 pm
... thanks to Fred Dyda, I inspected my parameter files and found a nbonds repel statement - this prevents the electrostatics from being calculated. Thanks to...
1874
Venkataraman
vkabas
Dec 29, 2009 5:00 pm
Hi, Is there anyway to do molecular simulation using cns both by fixing main chain and flexible side chain and both flexible. Also how can I get a final energy...
1875
Venkataraman
vkabas
Dec 29, 2009 10:44 pm
hi all I am trying to minimize the model with chain ID as A and residues are 100-200 , 300-400, 500-600. I did generate pdb and mtf seems fine and takes the...
1876
Ed Pozharski
pozharski
Dec 30, 2009 5:31 pm
{===>} atom_fixed=(name c or name n or name ca or name o or name ot+); to fix the backbone. To get energy values: energy end See here for more details and/or...
1877
Robert Sweet
sweet@...
Jan 4, 2010 1:18 pm
We are offering RapiData 2010, the twelfth offering of our popular course: Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in...
1878
Venkataraman
vkabas
Jan 5, 2010 9:24 am
Hi I wanted to do ncs restrain for only main chain. I do have six monomer and wanted to do the ncs restrain for main chain. I mutated many residues to alanine...
1879
Ed Pozharski
pozharski
Jan 5, 2010 2:43 pm
http://cns.csb.yale.edu/v1.2/tutorial/language/atom_sele_basic/text.html http://cns.csb.yale.edu/v1.2/tutorial/language/atom_sele/text.html These parts of...
1880
Axel Brunger
brunger@...
Jan 21, 2010 11:32 pm
... Axel T. Brunger Investigator, Howard Hughes Medical Institute Professor of Molecular and Cellular Physiology Stanford University Web:...
1881
Robert Sweet
sweet@...
Jan 26, 2010 1:47 am
We are offering RapiData 2010, the twelfth offering of our popular course: Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in...
1882
Christian Biertuempfel
cbiertue
Jan 27, 2010 2:43 am
Dear all, I am refining a crystal structure with a modified DNA base. I tried to input the modification via a patch in cns (1.2). So, I modified generate.inp,...
1883
stan_124
Jan 27, 2010 4:02 pm
Hey, How do I type the logic AND operator? I tried '&&' and '&' and 'and' and nothing works. Can you help me understand how to put 'and' 'or' and 'not' in...
1884
Ed Pozharski
pozharski
Jan 27, 2010 6:45 pm
Simple, yet interesting. It may be described somewhere in the XPLOR manual, but a quick look at the .inp files reveals no examples of what you are trying to...
1885
amitd_01
Feb 5, 2010 10:54 am
Hello everybody, When using refine.inp of CNS ver 1.2 the rsmd bonds and angles outputs are 0.000 and very low values of wa=2x10-2 and rweight= 0.02 resptly....
1886
Ed Pozharski
pozharski
Feb 5, 2010 10:40 pm
Just to verify, you are using the *latest* version, 1.21 (not 1.2)? This is really strange. Do both R and Rfree go up when you weaken restraints? And how...
1887
amitd_01
Feb 8, 2010 6:11 am
Yes I am using 1.21 version. Forcing the wa to higher than automatic value of wa= 7.230911E-02, increases the r and rfree to above 50! ... rweight= 0.0100 r=...
1888
Satyabrata Das
satyabratadas
Feb 9, 2010 6:03 am
Dear All, I want to install CNS in a PC running on Windows-Vista (32bit). Is it possible? if yes, How to do it? Ideal thing if executable file is available. ...
1889
Ed Pozharski
pozharski
Feb 10, 2010 7:18 am
Did you try the Windows executables from CNS website? If that doesn't work, consider running linux version in a virtual machine. Or break with the dark side...
1890
AMIT
amitd_01
Feb 11, 2010 9:07 am
Yes I was puzzled. I tried the same refinements using CNS 1.1 (I switched to this version now) which works fine gives following pdb output file: REMARK...
1891
Axel Brunger
brunger@...
Feb 11, 2010 4:13 pm
This could be a compilation problem. Please try the pre-compiled linux binaries that you can download from the CNS download site. Axel Brunger ... Axel T....
1892
Ed Pozharski
pozharski
Feb 12, 2010 10:23 pm
OK, this clearly indicates that there is something wrong with the CNS 1.21 binaries that you use. Where did you get them and what OS you are running? ... -- ...
1893
AMIT
amitd_01
Feb 13, 2010 2:28 pm
CNS is downloaded from the yale website and installed in a linux workstation , ver is RHEL WS4.0. The one which is working fine is CNS ver 1.1 installed on a...
