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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
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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
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
![](https://secure.gravatar.com/avatar/e7bd5c7ff432a1221dbccd31fd089ccc.jpg?s=120&d=mm&r=g)
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
On Mar 21, 2017, at 05:46, Kajander, Tommi A
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
![](https://secure.gravatar.com/avatar/7984547b53fca6ae837ba286f9c92e29.jpg?s=120&d=mm&r=g)
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
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
Päivämäärä: 23.03.2017 23.06 (GMT+02:00) Saaja: "Kajander, Tommi A" Kopio: [email protected] 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
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
participants (2)
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Kajander, Tommi A
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Pavel Afonine