Hi All, Any thoughts of speeding it up with 64 bit mode? We have a direct rotation inp that is going on for 25+ days and I was hoping to get a speed increase...
1337
vanessa delfosse
vanessa.delfosse@...
Oct 3, 2005 10:06 pm
Dear all, Since severall days we filled the form of the CNS distribution web page but no mail is sent back and so we don't get the password. Does somebody know...
and I am receiving this error. Can someone please help me xrmani.f: In subroutine `xgene2': xrmani.f:801: SUBROUTINE XCOPY(ARRAY,REFLCT,CTEMP,REFLCT2) 1 ...
Dear all, I am installing cns1.1 under Red Hat Enterprise Linux 3 on a Dell Precision worstation 470 (dual Xeon). I followed the installation notes described...
i am now using fortan95 by Lahey, and experience problems linking the file now...
1341
Sanishvili, Ruslan
rsanishvili@...
Oct 10, 2005 9:41 pm
Dear Colleague, We are pleased to announce our first call for proposals for beam time at sector 23 of the APS. Beamline 23ID-D, currently operational, is the ...
1342
Sanishvili, Ruslan
rsanishvili@...
Oct 10, 2005 10:11 pm
Oops, please use the site http://www.gmca.aps.anl.gov/user_program/EnvelopeIDin.html For current beamline capabilities. Sorry for any confusion. Nukri Ruslan...
1343
weiheng@...
Oct 20, 2005 6:18 am
Dear All, I met a problem when using Xplor PARArestraints xpcs module. The script I use is based on the sampe input file downloaded from ...
Hi all, I'm running CNS on Redhat 9. I have no problem running any programs, but certain files seem to be made in a bad format that cannot be read by other...
Dear colleagures, I used "model_map.inp" in CNS to calculate 2Fo-Fc map, but, to avoid the model bias, I just learned I should use Fo-Fc map as well. But, I...
1346
Lorien Parker
lparker@...
Oct 27, 2005 9:54 am
In model_map_2-1.inp under the section map generation parameters: {==================== map generation parameters ======================} {* maps are...
1347
Alexandra Deaconescu
deacona@...
Oct 27, 2005 5:00 pm
Hi: It's the same script - you just have to change the u/v coefficients to 1 for the Fo-Fc map (see below) {==================== map generation parameters...
1348
Zeqiang Ma
zqma@...
Oct 31, 2005 9:08 pm
Dear colleagues, I am a new user of CNS and previously I just use Refmac5 in CCP4i to do the refinement. Here I have one question about the structure factor...
1349
Zeqiang Ma
zqma@...
Oct 31, 2005 9:08 pm
Just forgot to ask another question: if I do not have any structure factor files and a new ligand was added to the coordinate file, is there any script can be...
To whom it may concern, Has anyone had any problems finding peaks using model_map.inp or water_pick.inp in CNS 1.1. Looking at the log file, it seems like...
Hi, I have a student who has the following trouble running the cross_rotation.inp script. My data is partial twin according to detect_twinning.inp. Therefore, ...
1352
Kumar, Mohanraja
MKumar@...
Nov 4, 2005 11:27 pm
To whom it may concern: Hi! am new to the X-plor and I would like to attach BOC, SO3, 2-Phenyl ethyl ester groups in my peptide sequence and I could not able...
This is prviously posted by Mark A. White, hope this helps! ... Hi, The problem may be one which Joe Krahn found earlier, memory allocation under Linux. Here...
Hi, I currently trying to simulate some proteins, and I would like to parallize the CNS code (anneal.inp) to run on two or three processors. Has anyone done...
1355
Zeqiang Ma
zqma@...
Nov 10, 2005 12:38 am
Dear all, I am a new user of CNS and here I have a question about ligand minimization. I downloaded ligand coordinate, topology and parameter files from Hic-Up...
1356
Philip D Jeffrey (pje...
pjeffrey@...
Nov 10, 2005 7:19 am
The topology/parameter file combinations for ligands generated by XPLO2D have the potential of pulling back the ligand into the original conformation from...
1357
Daan van Aalten
vdava@...
Nov 10, 2005 1:16 pm
Hi Zeqiang Try to use PRODRG - this provides "ideal" parameters for your molecule, in terms of bonds, angles etc. etc., not the ones that are in the PDB file,...
Hi all, I am trying to install cns on my new computer but there is an error message: sed: -e expression #1, char 11: Invalid range end the architecture of the...
I do not think it is possible without writing some specia code (perhaps someone can confirm this). However, I was wondering if you would start a set of...
Hello, I have a pdb structure generated from Dyana. When I tried to convert it to CNS using generate_easy.inp, I noticed that the generate_easy.inp has the...
1361
Q. Steven Xu
qsxu@...
Nov 11, 2005 4:24 am
Hi, all, I got rotation angles in theta1, theta2 and theta3 from the cross-rotation search. Now I would like to apply some of these angles to my model....
1362
Kay Diederichs
kay.diederichs@...
Nov 11, 2005 7:44 am
Hi, the "special code" would mean insertion of OpenMP directives into the CNS source code. In trivial cases, this can be done automatically by a compiler, e.g....
Check the .mtf file and .pdb file to make sure atoms have the same name and numbering in these two files. ... __________________________________ Start your day...
1364
Longsheng Lai
lail@...
Nov 12, 2005 9:33 pm
Dear all, I am installing cns on redhat enterprise V3. The "make g77install" ran successfully. However, "source cns_solve_env" gave the following error...
1365
William Scott
wgscott@...
Nov 12, 2005 10:25 pm
You are sourcing (t)csh syntax commands in bash. There is a file in that directory that is hidden. It is called .cns_solve_env_sh and can be edited...
