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Re: [ccp4bb] RMSD |
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CCP4bb navigationCCP4bb <-- 2007 <-- March 2007 <-- 14 March 2007Subject: Re: RMSD From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE Date: 2007-03-14 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 > **************************************** > CCP4bb navigationCCP4bb <-- 2007 <-- March 2007 <-- 14 March 2007 |
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