Hi, In the water_pick.inp run, I got the following error message: %PARRDR-ERROR: duplication of bond HT HT %PARRDR-ERROR: duplication of bond HT OT ...
I am working on a protein with 4 hexamers. i would like to fix each hexamer as a rigid body. i tried with 'segid A:F' segif G:L and so on. but it says no atom...
Dear All, I have two reflection files of a crystal grown in two different conditions.The cell parameters and the space groups of both are same. Since the...
Thanks for evreybody's reply. Now I found that I did not get the right code. But when I connect the scripps xtalview site. It tells me that the software is not...
Hello everybody I have problen converting my cns map to xtalview format. I have download cns2fsfour. could anybody tell me how to use the binary file? best...
Hi all, I am still wrestling with my tetrameric four helix bundle binding iodo benzene... The space group is P4(1)32, 79x79x79. The asymmetric unit is the the...
cd to directory ???/cns_solve_1.1/source supposing MAXA is a parameter and being aware that fortran is case-insensitive, you: grep -i MAXA * |grep -i parameter...
hi all i have got a reasonably good map(2.3A res.) from cns and would like to match with a model, generated by solve/resolve(resolve.pdb). the problem is, the...
Hi everybody? I am a new crystallographer. Now I have a set of data which has been transformed to 5 hkl files and now I want to merge it. It seems that I HAVE...
Dear All, I am new to twinning data process and I think I have met with such problem when processing one data set with P212121 space group. The following is...
I am new to linux I have succesfully "make install" and create cns_solve_1.1.exe. But when i try to source cns_solve_env the following happens bash: setenv:...
Thank you all so much. Now i successfully start cns_solve. But WHERE should i put my data?? and WHEN i type in to_cns as following CNSsolve>to_cns native.sca...
Hi, Does somebody know how to input geometric angles (not torsion angles) as restrains into CNS files to calculate NMR structures? I' d really appreciate your...
Hi, I'm a PhD student working for the first time with CNS. I would like to do the structure calculation of four small cyclic peptides (cyclized by a disulfide...
Dear all, I've got data with six monomers per asymmetric unit. Here are two questions related to the choice of test set reflections. First, it has been...
Dear all, we wish to make a joint refinement of a structure with simulated annealing using X-ray and NMR-restraints. That has been done 1992 by Shaanan et al...
Does anyone know how can I calculate the energy per residue ? Thanks in advance, Gisele -- Gisele Cardoso Amorim Centro Nacional de Ressonância Magnética...
Hello, I need help for installing CNS 1.1 on an SGI O2, under IRIX 6.5. I have followed the instructions given for installing the program and it has also...
Dear CNS users, I would deeply appreciate if any one can tell me, where to find the CNS topology and parameter files for the R and S configurations of...
Not sure if this is a CNS issue or an xplo2d issue: Whenever we have chlorines in our ligands, they return to us after cns refinement with minimim B-factors...
Hi, Sorry for a trivial problem - I am new in this sort of things. Can anybody show me how to plot a map (from CNS, converted to O format) together with the...
Dear all, I'd like to add hydrogens to a X-ray PDB file. I appreciate any help. Thank you in advance, Gisele -- Gisele Cardoso Amorim Centro Nacional de...
Hi there, sorry for the topic that is not dirrectly connected to the filed, but some time ago someone asked for some very difficult to find paper. There were ...
Hello All, Has anyone used the new Itanium2 based workstations for crystallographic computing and/or bio-computing in general? If any of you have compared this...
Hi all (again), sorry for posting so many questions.... I have recently had a lot of trouble refining a structure that I have been working on (a tetrameric...
Putting an END at the end of my iodobenzene file did the trick for my last question.... So of course, now I have another, the default scatter.lib does not...
Hi all, I have an iodobezene ligand sitting in two conformations in a peptide which I have a structure. I have refined the structure (sans ligand) to just...
The deadline for applications for the NSLS's Summer 2003 cycle is the end of the NSLS working day (5PM EDT) on Friday 31 January 2003. There is also Rapid...
Does anyone have a clue about compiling CNS to run on a dual Intel machine running Linux ? I've tried several things and nothing seems to work. Thanks, Brad...
