On 03/13/2013 12:03 AM, CCPNMR automatic digest system wrote:
> There is 1 message totaling 36 lines in this issue.
>
> Topics of the day:
>
> 1. CNS ERROR
>
> ----------------------------------------------------------------------
>
> Date: Tue, 12 Mar 2013 11:32:04 +0000
> From: Pakorn Wattana-amorn <[log in to unmask]>
> Subject: CNS ERROR
>
> Dear All
>
> From my latest calculation using ARIA2.3/CNS1.2, I found errors in refine.out from run_cns_xx in temp folder as shown below.
>
> CNSsolve> restraints dihedral
> DIHEDRAL> set echo off message off end
> %CSTRAN -ERR: selection has to contain exactly one atom.
> %CSTRAN -ERR: selection has to contain exactly one atom.
> %CSTRAN -ERR: selection has to contain exactly one atom.
> %CSTRAN -ERR: selection has to contain exactly one atom.
> %CSTRAN -ERR: selection has to contain exactly one atom.
> .
> .
> .
> .
>
> DSIHEDRAL> end
>
> For some reason this retards my calculation, it took me nearly 3 days to finish it which is very unusual. I have no idea what it is, can anyone help me on this? Many thank in advance.
>
Hi Pakorn
My 20 cents: some where one of the selections that is creating your
dihedral restraints has more then one atom in it (it should have 4
single atom selections) if you look further up the refine.out you should
find the what file is being read. The file should have the format:
assign <1-atom-selection> <1-atom-selection> <1-atom-selection>
<1-atom-selection> energy-constant optimal_angle angular_well exponent
see http://nmr.cit.nih.gov/xplor-nih/xplorMan/node392.html
here is an example using talos from one of our old calculations
obviously the four atoms (C, N, CA, C) are for phi restraints here
! phi and psi dihedral restraint file generated by Talos2Aria.py
!
! TALOS filename:
! pred.tab
!
! settings: min phiError=None, min psiError=None, errorFactor=2.0
!
! Talos derived phi restraint:
assign (resid 11 and name C)
(resid 12 and name N)
(resid 12 and name CA)
(resid 12 and name C)
1.0 -81 27 2
! Talos derived phi restraint:
assign (resid 15 and name C)
(resid 16 and name N)
(resid 16 and name CA)
(resid 16 and name C)
1.0 -90 24 2
regards
gary
> Regards
> Pakorn
>
> ------------------------------
>
> End of CCPNMR Digest - 8 Mar 2013 to 12 Mar 2013 (#2013-28)
> ***********************************************************
--
-------------------------------------------------------------------
Dr Gary Thompson [Homans Lab Research Coordinator]
Astbury Centre for Structural Molecular Biology,
University of Leeds,
Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
email: [log in to unmask] Fax +44-113-3431935
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