Hi Eleanor
According to
https://www.ccp4.ac.uk/html/gesamt.html
"Gesamt aligns two or more structures…”
and
https://www.ccp4.ac.uk/html/superpose.html
"superpose aligns and superposes two or more protein structures…”
But the real expert is probably Eugene.
Harry
> On 6 Mar 2023, at 14:55, Eleanor Dodson <eleanor.dod...@york.ac.uk> wrote:
>
> 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> wrote:
> Or you could use Gesamt - also in CCP4.
>
> Harry
>
> > On 6 Mar 2023, at 13:15, Kay Diederichs <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>
> > 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
> >>
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