Hi all,
I am having problems understanding how to add my own monomer to the ccp4
monomer library.
1. Can it be done.
2. How can I convert minimum description of a monomer to a complete one (
libcheck fails when it tries to create the cartesian coordinates for this
monomer (COM_COM)) from the library.
3.If I ask Refmac to use the lib that I created for this monomer, it runs
but the atoms in the pdb are either ripped apart or have links where they
shouldnt be, this is when viewed in Coot. Refmac run without restrains
doesnt show this, so the file is OK.
4. An excerpt
"The dictionary can be extended easily by users. Users can
create and organize personal monomer entries as well as
modifications and links. In case of conflict, a user's definitions
always override those stored within the distributed dictionary."
from
REFMAC5 dictionary: organization of prior chemical knowledge and
guidelines for its use
Acta Crystallographica Section D
Biological Crystallography
ISSN 0907-4449
Acta Cryst. (2004). D60, 2184-2195
Can a user use the default lib as well as the new ones.
I am using ccp4-6.0.2. I would appreciate any help.
Thank you.
Arti S. Pandey
Graduate Student
Chemistry and Biochemistry
Montana State University
Bozeman,MT 59717
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