Dont understand your Q James.. You have to make sort of alignment to get the RMSD surely? And csymmatch will just apply the symmetry and origin shifts needed for any comparisonn? E
On 3 July 2017 at 11:32, Stéphane Duquerroy <stephane.duquer...@u-psud.fr> wrote: > Hi James > LSQMAN can calculate the current RMSD between the 2 models (RMsd_calc mol1 > range1 mol2 range2 [Ltarget]) > Be careful it renames the chain names > > Stephane > > --------------------------------------------------- > Duquerroy Stéphane > Structural Virology Unit - PASTEUR INSTITUTE > 25 rue du Dr Roux, 75015 Paris, France > lab: +33 (0)1 45 68 82 66 <+33%201%2045%2068%2082%2066> > fax: +33 (0)1 45 68 89 93 <+33%201%2045%2068%2089%2093> > email: sduq...@pasteur.fr > ---------------------------------------------------- > > > > ------------------------------ > *De: *"James Foadi" <000009daa8ec3774-dmarc-requ...@jiscmail.ac.uk> > *À: * > *Envoyé: *Lundi 3 Juillet 2017 11:47:00 > *Objet: *[ccp4bb] RMSD between unaligned structures > > > Dear ccp4 tribe, > this might have been asked before, but I haven't paid enough attention. > > I'd like to measure the RMSD between two models after molecular > replacement. I can force the two models to overlap as much as possible > within the symmetry and origin-shift constraints (using CSYMMATCH). But I > don't want the program that compute RMSD to align the two structures. Can > you suggest what I should use? And, perhaps, what keywords I should adopt? > > Many thanks, in advance. > > James > > Dr James Foadi PhD Diamond Light Source Ltd. Diamond House Harwell Science > and Innovation Campus Didcot Oxfordshire OX11 0DE United Kingdom office > email: james.fo...@diamond.ac.uk alternative email: j.fo...@imperial.ac.uk > personal web page: http://www.jfoadi.me.uk > >
