Dear CNS users I have been trying to do this for quite a long time, however it is still not working, so if someone have time to read this and help me I will...
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Eckhard Hofmann
eckhard.hofmann@...
Aug 9, 2002 3:52 pm
Dear Ronaldo, you can't do torsion angle dynamics with small 'cofactors' and solvent molecules. They have to be fixed as you don't have a proper torsional ...
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Gerard "DVD"...
gerard@...
Aug 9, 2002 7:13 pm
i don't remember the precise cause of this (i would guess that it has something to do with short topological trees that cannot be rooted due to the absence of...
465
nagem@...
ronaldonagem
Aug 9, 2002 8:18 pm
Thank you all who answered my question. I put together all answers (2) in this email, so if you also have some problems trying to do an annealing protocols...
466
Michael Colaneri
mike_colaneri
Aug 10, 2002 7:41 am
Dear All, Does anyone have CNS files model_phase.inp and density_modify.inp modified to take account of merohedral twinning? We would appreciate any advice. ...
467
cloud_21218
Aug 15, 2002 3:16 pm
Hi, I heard about x-plor from reading manual of NAMD, I know that most people use x-plor/NAMD to simulated complicated biological system. But I am wondering is...
468
pinkfloyd6323
Aug 19, 2002 9:46 pm
Can someone please explain to me why the following is occurring? I am refining an enzyme-inhibitor complex that diffracts to 1.7 A solved by molecular...
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Gerard "DVD"...
gerard@...
Aug 19, 2002 10:32 pm
i don't think that anything is wrong necessarily - you are just mixing up too many things in one go: - two different resolution ranges - you cannot simply...
470
pinkfloyd6323
Aug 20, 2002 3:10 am
Thank you very much for the reply. Actually I did exactly what you suggested as I state in the last paragraph of my original post. And in the fresh annealing...
471
Edward A. Berry
eaberry@...
Aug 20, 2002 5:45 am
I would guess the decrease in R-free from 31.4 to 28.2 is the drop (quite impressive!) that you get from building in more of the model, offset to some extent...
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Poul Nissen
nissen@...
Aug 20, 2002 6:57 am
I agree with the already posted response, and I only want to add that it can be helpful to vary on the X-ray weight, wa, even though CNS makes a useful...
473
yuli1
Aug 23, 2002 6:15 am
Hi Could anyone offer me an explanation for the following, or suggest some reference? Recently, I solved a structure of a coiled coil, chemeric protein ...
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Joe Krahn
joekrahn
Aug 24, 2002 2:51 am
... I've seen bad solutions with the right rotation used to refine a model successfully, even with the wrong spacegroup. It probably depends a lot on the...
475
Carien Dekker
cdekker@...
Aug 30, 2002 11:38 am
Hi, I'm trying to refine multiple conformations in CNS. The pdb contains 4 monomers. One residue has its side chain in two conformations in only 2 of the 4...
476
Elena Guiberman
elena.guiberman@...
Sep 5, 2002 12:18 pm
Hi, If somebody knows how to weigh the NOEs in the CNS. I have a Zinc-Cluster and I would like to weigh the Zn NOEs stronger than the others. I'd really...
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renhuai huang
huangrenhuai@...
Sep 12, 2002 2:41 pm
Hi, everyone, Now I am calculating my solution structure using CNS1.1. In the anneal.inp file there are several choice for ... {* NOE averaging modes *} {*...
478
barbault@...
Sep 13, 2002 7:22 am
479
Richard Baxter
rbaxter@...
Sep 17, 2002 4:12 pm
Dear All, I am a bit confused about the choice between protein.param and protein_rep.param when selecting parameter files to use in refinement with CNS. The...
480
nmr12@...
Sep 18, 2002 6:29 am
Dear Everyone, I would like to make NMR calculations on a disaccharide with an unusual interglycosidic linkage, a disulfide bond. If I understood it correctly...
481
steve alam
salamutah
Sep 18, 2002 7:16 pm
Dear CNS users: We are trying to refine a zinc-containing protein. We've generated mtf files from folded PDBs while including the ion.param and ion.top files....
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Joe Krahn
joekrahn
Sep 19, 2002 2:03 am
... If editing the MTF and assign statement fixes it, then it is probably not a parameter file problem. It looks like it's tryinh to make an NOE to atom number...
483
Robert Sweet
sweet@...
Sep 19, 2002 2:33 pm
The deadline for applications for the NSLS's winter 2003 cycle is the end of the NSLS working day (5PM EDT) on Monday 30 September 2002. Six beamlines are...
484
steve alam
salamutah
Sep 19, 2002 4:07 pm
Dear CNS users: I would like to thank the following for their fast response to a question on how to refine a metal ion in CNS with NMR restraints: Jeffery Bell...
485
Kyung Hyun Kim
khkim@...
Sep 23, 2002 1:29 pm
Dear CNS users, I am trying SIRAS using cns. It seems heavy search can utilize both isomorphous and anomalous signals. However, I am not so confident from the...
486
Albion Baucom
baucom@...
Sep 23, 2002 4:45 pm
I am attempting to do a simulated annealing of a large RNA molecule and I get the following error message when I begin the torsional dynamics portion of the...
487
ginell@...
Sep 23, 2002 8:46 pm
488
Jose Trincao
jose.trincao@...
Sep 23, 2002 10:59 pm
Hi, I'm trying to run CNS to do MIRAS using a Hg derivative. I created a library file with the F' and F'' of Hg at the wavelength the data was acquired but ...
489
Kay Diederichs
kay.diederichs@...
Sep 24, 2002 7:15 am
Albion, you don't specify how you compiled CNS. If you used the distributed 'arch_env' to set compilation variables, I think your job hits the limits of 32bit...
490
Albion Baucom
baucom@...
Sep 24, 2002 5:36 pm
... OK. I compiled with the native MIPSpro compiler (7.3.1.3m) using the distributed arch_env. I changed the -32 to -64 and recompiled. This looks hopefull. ...
491
Jack Tanner
tannerjj@...
Sep 24, 2002 9:03 pm
ASSISTANT/ASSOCIATE PROFESSOR OF BIOCHEMISTRY The Department of Biochemistry University of Missouri-Columbia invites applications for two tenure-track...
