Re: [ccp4bb] antibumping restraint in Refmac

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: antibumping restraint in Refmac
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-21

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Subject: Easy proteins to crystallize -- summary
From: "Douglas L {- dot -} Theobald" dtheobald {- at -} BRANDEIS {- dot -} EDU
Date: 2007-03-21

Subject: Re: antibumping restraint in Refmac
From: Serge Cohen s {- dot -} cohen {- at -} NKI {- dot -} NL
Date: 2007-03-21

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Refmac should perform the anti-bumping by default... if still the
water molecule are getting close together it is also possible that
indeed you modeled as water (oxygen) two (or few atoms ?) that indeed
belongs to the same molecule, hence the atoms are indeed covalently
bound and close together (and that's why refmac try to push them
close together).

e.g. sometimes partially disordered glycerol can be first mistaken
for a couple or more waters very close together.

Cheers;

Serge.

Le 21 mars 07 à 14:46, Kristof Van Hecke a écrit :

> Dear,
>
> I was wondering what is the best method for applying 'anti-bumping'
> restraints in Refmac?
> (e.g. for preventing some specific water molecules coming too close
> to each other)
>
> Many thanks
>
> Greetings
>
> Kristof

*******************************************************************
Dr. Serge COHEN
GPG Key ID: 9CBB58FB

N.K.I.
Department of Molecular Carcinogenesis
Plesmanlaan 121
1066 CX Amsterdam; NL

E-Mail: s.cohen@nki.nl
Tel : +31 20 512 2053
*******************************************************************

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CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: antibumping restraint in Refmac
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-03-21

Next message:
Subject: Easy proteins to crystallize -- summary
From: "Douglas L {- dot -} Theobald" dtheobald {- at -} BRANDEIS {- dot -} EDU
Date: 2007-03-21