refine error message
Hi, I got an error message when I try to refine a molecular replacement result. It says Fatal problems interpreting model file: Number of atoms with unknown nonbonding energy type symbols: 18 Please edit the model file to resolve the problems and/or supply a CIF file with matching restraint definitions, along with apply-cif-modification and apply-cif-link parameter definitions if necessary. Could you help me with this problem? Thanks! Best regards, Jiemin
Hi Jiemin, I recently had a few errors of such, and while I can't remember which Phenix program spitted it out (Phaser or phenix.refine), the issue was my models from MODELLER. Simply deleting hydrogens by running phenix.reduce -Trim insertpdbname.pdb >newpdbname.pdb on the coordinate file fixes it for me. I might be way off with your issue, but this is easy enough to try. Engin On 9/18/17 10:57 AM, Jiemin Zhao wrote:
Hi,
I got an error message when I try to refine a molecular replacement result. It says Fatal problems interpreting model file: Number of atoms with unknown nonbonding energy type symbols: 18 Please edit the model file to resolve the problems and/or supply a CIF file with matching restraint definitions, along with apply-cif-modification and apply-cif-link parameter definitions if necessary.
Could you help me with this problem?
Thanks!
Best regards,
Jiemin
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Hi Jiemin,
Under the error message you quote should be the list of atoms which create
problems (listing the name, residue number etc.).
Typically, this error occurs when:
- a ligand cif file was not supplied
- some atoms have non-standard names, which are not recognized
If you send the specific part in the log file, we can maybe comment more.
Or you send us the pdb file (make sure to send it off list!).
Best wishes,
Dorothee
On Mon, Sep 18, 2017 at 8:57 AM, Jiemin Zhao
Hi,
I got an error message when I try to refine a molecular replacement result. It says Fatal problems interpreting model file: Number of atoms with unknown nonbonding energy type symbols: 18 Please edit the model file to resolve the problems and/or supply a CIF file with matching restraint definitions, along with apply-cif-modification and apply-cif-link parameter definitions if necessary.
Could you help me with this problem?
Thanks!
Best regards,
Jiemin
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The error message says that PDB file contains unknown/nonstandard residues or ligands. This needs to be addressed before proceeding to refinement. If you indeed have some unknowns in the model then you need to provide a proper CIF file with restraints, or resolve the conflict otherwise. Pavel On 9/18/17 17:57, Jiemin Zhao wrote:
Hi,
I got an error message when I try to refine a molecular replacement result. It says Fatal problems interpreting model file: Number of atoms with unknown nonbonding energy type symbols: 18 Please edit the model file to resolve the problems and/or supply a CIF file with matching restraint definitions, along with apply-cif-modification and apply-cif-link parameter definitions if necessary.
Could you help me with this problem?
Thanks!
participants (4)
-
Dorothee Liebschner
-
Engin Özkan
-
Jiemin Zhao
-
Pavel Afonine