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PDB-REDO / dssp

Application to assign secondary structure to proteins
BSD 2-Clause "Simplified" License
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Error parsing PDB with GROMACS generated PDB files #55

Closed Theguywhooccurs closed 1 year ago

Theguywhooccurs commented 1 year ago

Hello, I have GROMACS generated PDB files with are from MD simulations I am running on IDPs. DSSP (4.0) gives the following error. "When validating _pdbx_poly_seq_scheme.pdb_strand_id: Value ' ' does not match type expression for type code" This happens specifically on line 2 which is the CRYST1 properties.

Any help would be appreciated.

drlemmus commented 1 year ago

The error message refers to your coordinates. Is the chainID specified? This is mandatory in PDB format but that are programs that do not write it.