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: [EMAIL PROTECTED]
http://sb.web.psi.ch
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