CRD (CHARMM CARD files)¶
Coordinate reader |
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Coordinate writer |
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Topology parser |
Reading in¶
Read a list of atoms from a CHARMM standard or extended CARD coordinate file (CRD) to build a basic topology. Reads atom ids (ATOMNO), atom names (TYPES), resids (RESID), residue numbers (RESNO), residue names (RESNames), segment ids (SEGID) and tempfactor (Weighting). Atom element and mass are guessed based on the name of the atom.
Writing out¶
MDAnalysis automatically writes the CHARMM EXT extended format if there are more than 99,999 atoms.
Writing a CRD file format requires the following attributes to be present:
resids
resnames
names
chainIDs
tempfactors
If these are not present, then default values are provided and a warning is raised.