Re: [ccp4bb] RMSD

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: RMSD
From: Dirk Kostrewa dirk {- dot -} kostrewa {- at -} PSI {- dot -} CH
Date: 2007-03-14

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Subject: Re: RMSD
From: Dirk Kostrewa dirk {- dot -} kostrewa {- at -} PSI {- dot -} CH
Date: 2007-03-14

Subject: Re: RMSD
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-14

Hello,

I would love to learn how "differently" one can implement the difference
between two numbers? Or are you referring to 'versions'?

Cheers, Tim

--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

GPG Key ID = A46BEE1A

On Wed, 14 Mar 2007, Dirk Kostrewa wrote:

> Dear John,
>
> I don't know how different the RMSD values are, and whether the calculated
> estimates are with or without hydrogen atoms (this can make a difference). In
> principle, both programs use the Engh & Huber stereochemistry library, but
> I've observed in the past that different programs used slightly different
> "implementations" of this library, resulting in different RMSD values,
> although they should all be the same ...
>
> Good luck,
>
> Dirk.
>
> john kryst wrote:
>> Hi ccp4bb !!!
>>
>> Does the rmsd estimation (for eg. rmsd_bonds ) depends on the program we
>> use
>> ??
>>
>> Example : shifting from Refmac to CNS. There appears to be an increase in
>> rmsd of bonds even without refining the structure in CNS. Is the estimation
>> methods are different or am i doing something wrong !!
>>
>> Thanks for your valuable inputs.
>>
>> regards
>> john
>>
>
>
> --
>
> ****************************************
> Dirk Kostrewa
> Paul Scherrer Institut
> Biomolecular Research, OFLC/110
> CH-5232 Villigen PSI, Switzerland
> Phone: +41-56-310-4722
> Fax: +41-56-310-5288
> E-mail: dirk.kostrewa@psi.ch
> http://sb.web.psi.ch
> ****************************************
>

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: RMSD
From: Dirk Kostrewa dirk {- dot -} kostrewa {- at -} PSI {- dot -} CH
Date: 2007-03-14

Next message:
Subject: Re: RMSD
From: Dirk Kostrewa dirk {- dot -} kostrewa {- at -} PSI {- dot -} CH
Date: 2007-03-14