Re: [ccp4bb]: Nonx restraints on split residues (Refmac5)

[Garib N Murshudov <garib@ysbl.york.ac.uk>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

Hi

NCS restraints are on atoms which have following conditions,

Residue numbers and names are same, atom names are same and alternative codes 
are same.
I.e. if you want restraint residue A 235 alt A with corresponding B chanin 
residue then they must have same alt code. If it does not work please let me 
know. 


Garib

On Tuesday 28 May 2002 6:28 am, Frank Vondelft wrote:
> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
> Hiyall
>
> How can I set up non-crystallographic restraints involving only one half
> of (a) residue(s) in dual conformation?  In refmac5.
>
> Specifically, I need to restrain:
> 		A 235(A)-239(A) -> B 235-239
> 		A 235(B)-239(B) -> C 235-239
>
> (I vaguely remember this being asked a while ago, and I attempted even
> more vaguely to dig it out from the archives, but it's not that easy to
> find stuff....  is there a search button somewhere that I missed?)
>
> Thanx
> Phraenquex
>
> P.S.  Yup, it is *quite* clear in the density :-)
>
> > -----Original Message-----
> > From: Clemens Vonrhein [mailto:vonrhein@globalphasing.com]
> > Sent: Monday, May 27, 2002 9:10 AM
> > To: CCP4 Bulletin Board
> > Subject: [ccp4bb]: Intel compilation for CCP4 4.2
> >
> >
> > ***  For details on how to be removed from this list visit the  ***
> > ***          CCP4 home page http://www.ccp4.ac.uk         ***
> >
> > Dear all,
> >
> > (finally) I managed t put a few infos together to get you started with
> > using the Intel compilers on the latest CCP4 4.2 release. Please go to
> >
> >   http://www.globalphasing.com/people/vonrhein/ccp4/
> >
> > for more information.
> >
> > Note 1: most programs should compile and run with any of the supported
> >         Fortran/C compiler combinations. However, a few problems
> >         remain - so if you figure out how to solve these please let me
> >         know.
> >
> > Note 2: I'm sure there is still some space for speed inprovements etc.
> >
> > Cheers
> >
> > Clemens
> >
> > --
> >
> > ***************************************************************
> > * Clemens Vonrhein, Ph.D.          vonrhein@GlobalPhasing.com
> > *
> > *  Global Phasing Ltd.
> > *  Sheraton House, Castle Park     Tel: +44-(0)1223-353033
> > *  Cambridge CB3 0AX, UK           Fax: +44-(0)1223-366889
> > *--------------------------------------------------------------
> > * BUSTER Development Group      (http://www.globalphasing.com)
> > ***************************************************************
>
> ----------
> This message contains confidential information and is intended only for
> the individual named. If you are not the named addressee you should not
> disseminate, distribute or copy this e-mail. Please notify the sender
> immediately by e-mail if you have received this e-mail by mistake and
> delete this e-mail from your system. E-mail transmission cannot be
> guaranteed to be secure or error-free as information could be
> intercepted, corrupted, lost, destroyed, arrive late or incomplete, or
> contain viruses. The sender therefore does not accept liability for any
> errors or omissions in the contents of this message, which arise as a
> result of e-mail transmission. If verification is required please
> request a hard-copy version.

-- 
Garib N. Murshudov, Chemistr Department, University of York
Tel: (01904) 432565