[phenixbb] Educative Tool Idea
Edward A. Berry
BerryE at upstate.edu
Tue Sep 13 16:31:07 PDT 2011
Nathaniel Echols wrote:
> On Tue, Sep 13, 2011 at 3:37 PM, Yuri<yuri.pompeu at ufl.edu> wrote:
>> This may be a silly idea after all, nonetheless:
>> Would it be possible (worhtwhile) to have a tool that lets the user input a
>> molecule of a certain type (probably rather
>> small size, i.e, an amino acid or cofactor), and then input a space group.
>> Phenix could then generate a relection file that would be displayed using
>> either data2d or 3d viewer.
>> Obviously there are many other factors to be considered but just an idea...
> This is very easy (basically just running eLBOW + phenix.fmodel), and
> it's actually relevant to something else I wanted to try, so I'll add
> it when I get a chance. (You'll have to wait until after the next
> release, however.)
In the meantime if you have ccp4 installed, sfall will calculate the
structure factors, which you could display as above or with ccp4.
You'll have to give unit cell as well as space group, and it
won't add bulk solvent which may not be a problem for your use.
(or unit cell and SG can be on CRYST1 card in model.pdb)
sfall XYZIN model.pdb HKLOUT model.mtz << END-sfall
MODE SFCALC XYZIN
CELL 15 20 25 90 90 90
RESO 30 2.1
LABO FC=FC PHIC=PHIC
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