[phenixbb] phenix ensemble ref.

[Pavel Afonine]

Hi Tommy,


sure it would be good to do… It’s just not implemented at present.

Pavel


> On Mar 23, 2017, at 14:40, Kajander, Tommi A <tommi.kajander at helsinki.fi> wrote:
> 
> Dear Pavel, Thanks for the answer - i might try that. Wouldnt it be good though to be able to sample the conformations only for one domain that has partly weak density?
> best,
> Tommi
> 
> 
> -------- Alkuperäinen viesti --------
> Lähettäjä: Pavel Afonine <pafonine at lbl.gov> 
> Päivämäärä: 23.03.2017 23.06 (GMT+02:00) 
> Saaja: "Kajander, Tommi A" <tommi.kajander at helsinki.fi> 
> Kopio: phenixbb at phenix-online.org 
> Aihe: Re: [phenixbb] phenix ensemble ref. 
> 
> Hi Tommi,
> 
> not really... But a work-around may be to restraint the domain that you don’t want to more to its original position using reference harmonic restraints.
> 
> Pavel
> 
> 
> > On Mar 21, 2017, at 05:46, Kajander, Tommi A <tommi.kajander at helsinki.fi> wrote:
> > 
> > Hi, is it possible to do ensemble refinement in phenix with just one domain? (and e.g. fix the other)
> > Doens seem so? 
> > 
> > Thanks,
> > Tommi