Hi, try the patch statement. If for any reason you don't want to use a patch, you can use NOE restraints to keep the bonded atoms close. You can even use NOEs...
685
Leonard Thomas
thomasle@...
Jun 6, 2003 9:36 pm
Hi All, After running the composite omit map routine in CNS, I went to view the maps in O and keep getting the following error in O cannot fill the desired...
686
Zeljko Dzakula
zdz@...
Jun 6, 2003 9:50 pm
Hi, if you look at the script composite_omit_map.inp, you will see the following code: xray write map if ( &map_format = "ezd" ) then type=ezd else type=cnx ...
687
dujt01
Jun 9, 2003 8:47 pm
Dear everyone, I have learnt CNS for calculation of peptide and want to plan my experiment! Now I am not sure that CNS can be used for phosphopeptide structure...
688
Zeljko Dzakula
zdz@...
Jun 9, 2003 9:08 pm
Hi, you can certainly use CNS for any kind of molecules, including phosphopeptides, but it may require a little work to properly set up the topology and the ...
689
matthew hogg
Matthew.Hogg@...
Jun 9, 2003 9:36 pm
Hi all, When trying to calculate a combined phase map using the model_map.inp script I get the following error: %XDOEVAL-ERR: reciprocal space object MAP_FOM...
690
matthew hogg
Matthew.Hogg@...
Jun 10, 2003 2:03 am
I got several replies to my problem only to discover that I can't type I typed "combine", not "combined";, as the map type. The error I got, though, did not...
691
Thomas Barends
t.barends@...
Jun 10, 2003 12:25 pm
Hello CNS-users, I'm trying to refine a twinned crystal structure in CNS by simulated annealing. I've set the Wa weight (geometry/X-ray terms) to -1, so that ...
692
BASU
dhaksbala
Jun 10, 2003 12:56 pm
Dear cns-users, I am solving a structure which has space group R3 and i have refined the structure but the freer value is not lowered. The R-value is 28% and...
693
Poul Nissen
nissen@...
Jun 10, 2003 1:08 pm
Besides the usual things on refinement etc., two suggestions: 1) check for twinning 2) check for lower symmetry - perhaps monoclinic with 3-fold NCS Poul -- ...
694
K.A.Kulkarni
mahan_2001
Jun 10, 2003 5:12 pm
Hi, Before giving any suggestions let me ask u some questions. 1)How much is the data completion and what is the quality of data (R merge)? 2)Have u used NCS...
695
lgurunathan
Jun 10, 2003 8:58 pm
Hello, I am having a problem in connecting the carbohydrate moeity NAG(N- acetyl glucosamine) with the Asn residue of my protein.I used the following script in...
696
motop pes
motoppes6
Jun 10, 2003 10:44 pm
Hi all, I have a problem with D amino acids in CNS. I generated the mtf file from sequence and applied the patch LTOD to invert some natural aminoacids....
697
K.A.Kulkarni
mahan_2001
Jun 11, 2003 8:14 am
Hi, U need to check 3 things. Have u defined B1N in ur topology files ? Define the segids properly in patch definitions. "carbo_i_segid_1="A";...
698
Vijay Reddy
reddyv@...
Jun 12, 2003 5:18 pm
Dear all, To put it out as information (news/views) for the community interested in crystal screening using robotics: Syrrx, a structural genomics company,...
699
Jason
jkyano
Jun 14, 2003 12:28 pm
Hi All, I am having a problem renaming ILE CD1 in windows 2000. When I modify the generate.inp script like so: {* some atoms may need to be renamed in the...
700
tirsia_net
Jun 16, 2003 12:16 pm
Hi all, does anyone know how to substiture a residue in CNS? I would like to change any residue to a cysteine with a spin label for which I already have the...
701
matthieu
matthieu_nmr
Jun 16, 2003 2:25 pm
hello ! i would like to fix my [2Fe-2S] cluster during anneal_cv.inp calculations using cns_solve 1.1 and cannot find how to do it ? Could anyone help me on...
702
matthew hogg
Matthew.Hogg@...
Jun 18, 2003 6:23 pm
Hi all, I'm trying to use generate_easy.inp with a selenomethionine derivative in CNS. No matter how I alter the pdb file to tell cns I have an MSE residue I...
703
matthew hogg
Matthew.Hogg@...
Jun 18, 2003 7:16 pm
Please ignore previous post. Seems I only figure out my problem AFTER I post a question to the bulletin board!...
704
Tara Sprules
tarasprules
Jun 20, 2003 4:34 pm
Hi, I was trying to add ha proton chemical shift restraints to my structure calculation and found that they were not improving things very much- in fact the...
705
Andrew Wong
whyandrew
Jun 21, 2003 12:33 pm
Hi First sorry for being off-topic, but I thought this would be a good place to ask as most other ppl won't have much experience in this. We thinking of...
706
earonoff@...
tirsia_net
Jun 22, 2003 7:22 am
Hi All, does anyone know how to do simulated annealling with noes, while restraining part of the molecule, without having to modify the anneal.inp script? the...
Hi ! I was wondering if anybody has updated the protein topology and parameter files for the 1999 update of the Engh & Huber force field (as described in ...
709
Daan van Aalten
vdava@...
Jun 23, 2003 4:17 pm
Hi Tang Check the PRODRG server at http://davapc1.bioch.dundee.ac.uk/prodrg - this will be able to provide you with a CNS topology and parameter file for...
710
Robert Sweet
sweet@...
Jun 24, 2003 5:44 pm
Please access the web site: http://www.px.nsls.bnl.gov/ for running schedules and other information about the beamlines, including forms and instructions for...
711
Morten Kjeldgaard
mok@...
Jun 26, 2003 11:36 pm
... AMD processors run CNS faster than Intel. This is due to the AMD's much better floating point performance. In my hands, the same job runs as fast on an AMD...
712
Kay Diederichs
kay.diederichs@...
Jun 27, 2003 10:41 am
Huh - sorry, I disagree with Morten's answer in more than one point. 1) My experience is based on experience with a cluster of several Dell Intel Dual-Xeon and...
