yes selecting models and chains in SSM & Gesamt is possible -- Eugene ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Eleanor Dodson <0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> Sent: 06 March 2023 14:55 To: ccp4bb <ccp4bb@jiscmail.ac.uk> Subject: Re: [ccp4bb] Structural alignment and classification
Does Superpose or GESAMT align multiple structures? And can either read the NMR format and apply alignment to MODEL 1 ; MODE:L 2 etc? Eleanor On Mon, 6 Mar 2023 at 14:53, Harry Powell <0000193323b1e616-dmarc-requ...@jiscmail.ac.uk<mailto:0000193323b1e616-dmarc-requ...@jiscmail.ac.uk>> wrote: Or you could use Gesamt - also in CCP4. Harry > On 6 Mar 2023, at 13:15, Kay Diederichs > <kay.diederi...@uni-konstanz.de<mailto:kay.diederi...@uni-konstanz.de>> wrote: > > Dear Armando, > > besides THESEUS, you could use SUPERPOSE (in CCP4) or USalign > (https://zhanggroup.org/US-align/). > In my tests, THESEUS sometimes crashed in different ways. USalign is very > robust; SUPERPOSE is fast. > > HTH, > Kay > > On Mon, 6 Mar 2023 08:35:20 +0100, Armando Albert > <xalb...@iqfr.csic.es<mailto:xalb...@iqfr.csic.es>> wrote: > >> Dear all, >> I want to align several structures we obtained from a fragment screening >> campaign and cluster them according to RMSD. >> Is MNYFIT still running? What else can I run? >> Thank you >> Armando >> >> ######################################################################## >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> >> This message was issued to members of >> www.jiscmail.ac.uk/CCP4BB<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list >> hosted by www.jiscmail.ac.uk<http://www.jiscmail.ac.uk>, terms & conditions >> are available at https://www.jiscmail.ac.uk/policyandsecurity/ > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of > www.jiscmail.ac.uk/CCP4BB<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list > hosted by www.jiscmail.ac.uk<http://www.jiscmail.ac.uk>, terms & conditions > are available at https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by www.jiscmail.ac.uk<http://www.jiscmail.ac.uk>, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/ ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
