simply concatenate the sets of two files into one, e.g.: cat dtt.top myr.top > ligand.top and then use the ligand.top etc files instead --gerard ... --gerard ...
787
Jack Tanner
tannerjj@...
Oct 3, 2003 4:33 am
Does anyone have reliable CNS parameter and topology files for FAD? We're having trouble with the geometry around the N10 atom distorting during refinement,...
788
Daan van Aalten
vdava@...
Oct 3, 2003 7:01 am
Hi Jack Have you tried the PRODRG server? http://davapc1.bioch.dundee.ac.uk/prodrg cheers Daan ... ...
789
epnair@...
zhenglin88
Oct 4, 2003 9:44 pm
Just interested in free energy of biological interactions. Basically how one get a clearer indea in terms of G when thinking about reactions and binding. Can...
790
Michael Wilmarth
khristine_an...
Oct 7, 2003 4:51 pm
Protein Crystallographer - southern California A client of ours in southern California is seeking a Crystallographer. I found your contact information on the ...
791
Dark_Hg
Oct 10, 2003 7:54 pm
Hi, I was just wondering if anyone has had any luck incorporating multiple RDC datasets aligned to different dummy axes in CNS. The program seems to be...
792
Ananda Bhattacharya
anandab@...
Oct 10, 2003 9:09 pm
Has anyone tried compiling CNS on an AMD Opteron or an AMD 64 ? Actually is it even possible to do such a thing on those systems ? -Ananda -- It is our choices...
793
Jiansheng Jiang
jiang@...
Oct 10, 2003 9:17 pm
Yes. we have CNS running on the AMD 64 Opteron 244 1.8GHz systems. It is very fast. Benchmarks please see: http://asdp.bnl.gov/LSD/Benchmarks/ Jiang ... From:...
794
Subramania Kolappan
s_kolappan@...
Oct 14, 2003 1:50 pm
Hello All, I'm trying to do simulated annealing refinement in CNS_1.1 for an asymmetric unit of 1800 residues with data to 2.8 A resolution. The program gets...
795
Ashutosh Kumar
rudra@...
Oct 15, 2003 1:00 pm
Hi, I am new user of XPLOR. I am using DYANA for protein structure calculation. Can any body help me in converting DYANA input files to XPLOR input files? ...
796
the_magni
Oct 16, 2003 6:45 am
Hello, group: I have to find a way to make PSF files from PDB files. I can't make much sense out of the XPLOR manual, since my background isn't in Chemistry. ...
797
Gerard DVD Kleywegt
gerard@...
Oct 16, 2003 12:56 pm
... you need to run a so-called 'generate' job. look for example input files with the word 'generate' in their name, select the one that fits your needs best ...
798
K.A.Kulkarni
mahan_2001
Oct 16, 2003 1:19 pm
Hi, Is there any program to calculate the interaction energy between two monomers of a dimeric protein? I have seen some articles where they have used XPLOR to...
799
hari prakash
hari732003
Oct 17, 2003 10:00 pm
Hi All, I have many alternate conformation in my structure at 1.6A res. Is ther any easy way to do that. Thanks, Hari __________________________________ Do you...
800
Robert Sweet
sweet@...
Oct 20, 2003 6:02 pm
X8-C Beamline Scientist Position at NSLS The Participating Research Team that operates beamline X8-C at NSLS, Brookhaven National Laboratory, Upton, NY, is...
801
Leonard Thomas
thomasle@...
Oct 23, 2003 1:55 am
I am trying to recompile CNS using the intel compilers v7.0 on a box running redhat 9.0. I have taken Joe Krahn header file and made a couple of correction to...
802
Jinwon Jung
solwind@...
Oct 23, 2003 2:20 am
Hi, ifc 7.0 is not compatible with Redhat 9.0 because glibc version of RH9.0 is 2.3, however ifc 7.0 is based 2.2. You may solve this problem install old...
803
Nat Echols
echols@...
Oct 23, 2003 6:45 am
I could be wrong, but it looks like RedHat 9 is not supported by that compiler version: http://dbforums.com/arch/132/2003/7/854045 I tried it and got the same...
804
Karl
kbyriel
Oct 23, 2003 2:06 pm
Hi All, Sorry to bring this topic up again, but we are about to purchse some number crunching power and need to work out what is best now. Is a linux cluster...
807
Pilar Saiz Vela
psaiz@...
Nov 4, 2003 8:06 pm
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...
