[phenixbb] Educative Tool Idea

[Edward A. Berry]

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.

something like:
  (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
SYMM P212121
RESO 30 2.1
LABO FC=FC PHIC=PHIC
END-sfall