Without knowing anything more about this, it seems to me that you're
trying to solve the wrong problem.
Try breaking you ligand into fragments and use jligand to link them
together as needed (this should be interesting if your ligand is not a
polymer and trivial if it is).
Paul.
On 08/07/2016 05:57, Sankar N. Manicka wrote:
> I am encountering exactly the same issue. Where to get the modified
> lib_com.fh file and is there a way to specify in Refmac to read that file ?
>
> Sincerely
> Sankar
>
> On Wednesday 22 June 2016, Eleanor Dodson <[log in to unmask]
> <mailto:[log in to unmask]>> wrote:
>
> You will need to recompile refmac with the modified lib_com.fh
>
> Do you have the source for refmac5 locally?
> It belongs with all the other refmac sub-routines
>
> Eleanor
>
> On 22 June 2016 at 14:49, Karim Rafie (PG Research)
> <[log in to unmask]
> <javascript:_e(%7B%7D,'cvml',[log in to unmask]);>> wrote:
>
> Dear all,
>
> I am currently trying to refine a structure with a ligand
> containing > 50 chiral centres, as in the lib_com.fh file the
> max number of chiral centres is set to 50. I am running CCP4
> 7.0.015 (MAC OS X 10.10.5). My question is, where can I find
> the lib_com.fh file? I was able to download it from the Harwell
> site (fg.oisin.rc-harwell.ac.uk/.
> <http://fg.oisin.rc-harwell.ac.uk/.>.) however don’t know where
> it has to go.
>
> Any advice would be great.
>
> Best wishes,
> Karim
> ###########################################
> Karim Rafie; M.Sc.
> PhD research student
> Daan van Aalten lab
> MRC Protein Phosphorylation and Ubiquitylation Unit
> School of Life Sciences
> University of Dundee
> Scotland / UK
>
> The University of Dundee is a registered Scottish Charity, No:
> SC015096
>
>
>
>
> --
> Sent from Gmail for iPhone
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