Hi all, in model_minimize.inp or model_anneal.inp, which is the value used for distance-dependent dielectric constant? For instance,would be "n" if I wanted...
808
Robert Sweet
sweet@...
Nov 4, 2003 9:41 pm
On 12 December there will be a workshop to discuss the possibilities for a new synchrotron radiation source at Brookhaven National Laboratory. There will be a...
809
Khristine Anderson
khristine_an...
Nov 4, 2003 11:18 pm
Senior Computational Chemist - New York state A client of ours in southern New York state is seeking a Senior Computational Chemist. The candidate should be...
810
robbiereutzel
Nov 4, 2003 11:18 pm
Hi guys, I'm currently wondering if anyone has any ideas on how to create a scatter library file for a K2PtI6 molecule that I'm trying to phase with. I have...
811
xtalp3121
Nov 5, 2003 7:14 pm
Hello, CNS freezes when I do simulated annealing. The problem arises when ... =1051.664 | ... =15.220 | ... =554.506...
812
ruli_52000
Nov 13, 2003 11:16 am
I'm using cns compiled with ifc on Rh9. Almost all function is working. The run-time problem is FAQ. Check the Intel support BB. ...
813
Bostjan Kobe
b.kobe@...
Nov 14, 2003 12:00 pm
POST-DOCTORAL POSITIONS IN PROTEIN CRYSTALLOGRAPHY UNIVERSITY OF QUEENSLAND, BRISBANE, AUSTRALIA Applications are invited for several post-doctoral positions...
814
Gerard DVD Kleywegt
gerard@...
Nov 14, 2003 9:14 pm
Dear structural(-ly interested) biologist ! HIC-Up, the Hetero-compound Information Centre - Uppsala, has been updated and now contains information on 4,511...
815
Karl
kbyriel
Nov 18, 2003 12:05 am
Hi, Has anyone done any CNS benchmarking comparing Itanium2 Vs G5 Vs Opteron, basically just wanting to know what the fastest possible desktop CPU is (one or...
816
GermanAG
Nov 18, 2003 3:50 pm
Dear CNS users, I have recently begun to experience troubles getting to the input files on the local manual on my computer. However upon trying other options...
817
Kevin Battaile
battaile@...
Nov 24, 2003 10:42 pm
I am having trouble with handling alternate conformations in cns. The FAQ section in the manual says to run alternate.inp which will duplicate the entry for...
818
Raji Edayathumangalam
raji77
Nov 25, 2003 11:04 pm
Kevin, Reminds me of my woes when I started with the alt sc business in CNS. Here's what you could do- 1. Run generate.inp with the existing pdb. You will end...
819
Gudrun Stranzl
stranzl@...
Nov 26, 2003 7:18 am
Dear cns/X-plor users, When I do my water_pick (I have already picked around 89 waters and I know that there are more) I get the error message NEXTCD:...
820
Kevin Battaile
battaile@...
Nov 26, 2003 4:39 pm
Thanks for everyones help on my alternate conformation question. As was pointed out by several people (and I didn't notice), the alternate conformation was...
821
hari prakash
hari732003
Dec 4, 2003 6:16 am
Hi, Is there anyone who has used fo-fo_map.inp. Could you please tell me how does it work. thanks, hari __________________________________ Do you Yahoo!? Free...
822
Jan Abendroth
JanAbend@...
Dec 4, 2003 7:46 am
Hi there, I am trying to refine a structure at 1.7AA resoultion that I suspect to be highly twinned (~50%). The refinement using the twin_minimize and ...
823
jonathanspenner
Dec 4, 2003 9:28 pm
I was wondering if anyone had an example file of entering 3JaHbH data into CNS. I am especially interested in how to enter in HB1 versus HB2. Thanks, Jon...
824
Robert Court
whats_he_bui...
Dec 8, 2003 5:24 pm
Hi, I'm in the process of refining my first crystal structure and am learning CNS along the way. I've got to a stage where the R-factor and R-free are still...
825
parunprasad80
Dec 9, 2003 8:59 am
Hi everybody, We are trying to refine the initial model of Ubiquitin build by us. The model has only ca coordinates. We would be more thankful if any one could...
826
Robert Court
whats_he_bui...
Dec 9, 2003 9:15 am
I'm sorry for reapeating the posting but it seems I wasn't explicit enough last time... Originally the question I wondered was whether DNA being present in a ...
827
Ananda Bhattacharya
anandab@...
Dec 9, 2003 8:07 pm
Hello, Has anyone got CNS to compile in native 64 bit on am amd54. I actually got it to compile using g77. But it doesn't run at all. My error is as follows...
828
Kitayner Malka
malka.kitayner@...
Dec 10, 2003 9:55 am
Hi everybody, I have a dna of P1 symmetry. When I use CNS to do refinement with script "refine.inp", the program executes normally, the model after refinement ...
829
Phil Jeffrey
phil@...
Dec 10, 2003 5:41 pm
... P1 has no fixed origin. It is arbitrary in all 3 dimensions. Since your molecule is moving around I'd suggest picking an atom, any atom, and either...
830
Claudine Mayer
mayer@...
Dec 11, 2003 7:02 pm
Hi, I refined a structure in P1 with CNS and did not notice any displacement of the molecules during the refinement, good luck, claudine ... -- ...
831
Mei-I Su
msu@...
Dec 13, 2003 9:22 am
Hi, I work on NMR structures dealing with some uncommon molecules. I got the pdb, param, and top files from HIC-Up which are very useful. The only disadvantage...
832
Daan van Aalten
vdava@...
Dec 13, 2003 5:01 pm
Hi Mei-I Su The PRODRG server (http://davapc1.bioch.dundee.ac.uk/prodrg) will give you coordinated with hydrogens - however, these will not be included in the ...
833
Gerard DVD Kleywegt
gerard@...
Dec 16, 2003 10:47 pm
ah, an opportunity for synergy ! if you use prodrg to get the all-atom coordinates, you can then run xplo2d (not the server version - download the executable...
834
Jack Tanner
tannerjj@...
Dec 19, 2003 9:32 pm
Sorry for the non crystallography question. Can anyone recommend a company that sells/builds walk-in cold rooms? Thanks. Jack Tanner -- John J. Tanner ...
835
Yadong Yu
ydyu@...
Dec 24, 2003 8:35 pm
Hi, there, I am refining a protein structure at 2.4A. R and Rf are now 2.1 and 2.4. It seems at the end of refinement except that negative peaks cluster in...
836
xudongguan
Dec 29, 2003 8:18 am
I meet some problem in generate the structure of a small molecule. I got the topology,parameter and coordinates from xplor2d, when I use segment chain ...
