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Re: [ccp4bb] RMSD of pairs of atoms?
 

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CCP4bb <-- 2007 <-- March 2007 <-- 01 March 2007
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Subject: Re: strict NCS rotation/translation matrices
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01 		Next message:
Subject: Re: Extraction of test set from CNS reflection file
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01


Subject: Re: RMSD of pairs of atoms?
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01
LSQKAB will do that - see Coordinate utilities.

You can either match ATOM 7 to 9
MATCH ATOM 17 to 19

etc etc - laborious

Or ask MATCH RESIDUE 22 to 31
to Residue 42 to 51

OUTP RMS XYZ


It makes a huge list to RMSTAB of all distances..
Eleanor

Jan Lowe wrote:
> Risking a potentially trivial question:
>
> Is there a program that will calculate the RMS of distances
> between specified (listed) atoms in two different structures?
>
> As far as I could see, LSQMAN will only compute same with same?
>
> Calculate RMSD of M1 A20 A30 A40 A50
> And M2 A20 A30 A41 A50
> Atom types
CA

> B-factor range used: -1000.00 - 10000.00 A2
> Nr of atoms to match : ( 3)
> Nr skipped (B limits) : ( 0)
>
> Many thanks,
> jan
>
> ------------------------------------------------------------------------------
> Jan Lowe email: jyl@mrc-lmb.cam.ac.uk
> Laboratory of Molecular Biology phone: +44 (0)1223 252969
> Medical Research Council fax : +44 (0)1223 213556
> Hills Road
> Cambridge CB2 2QH
> UK WWW: http://www2.mrc-lmb.cam.ac.uk/groups/JYL/index.html
> ------------------------------------------------------------------------------
>
>
>

CCP4bb navigation

CCP4bb <-- 2007 <-- March 2007 <-- 01 March 2007
Previous message:
Subject: Re: strict NCS rotation/translation matrices
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01 		Next message:
Subject: Re: Extraction of test set from CNS reflection file
From: ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-01


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