phenix ensemble ref.

Kajander, Tommi A

21 Mar 2017 21 Mar '17

9:46 a.m.

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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Pavel Afonine

23 Mar 23 Mar

6:04 p.m.

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

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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

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

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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

Pavel Afonine

6:52 p.m.

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

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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

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Kajander, Tommi A
Pavel Afonine