plumed2
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Standalone PDB reader
@plumed/all
@sreisser reported some problems reading PDBs with --mf_pdb:
- CRYST with sides 1/1/1 and angles 90/90/90 is read as is. That is, the parser does not know that all NMR structures have these sides hardcoded.
- The parser is ignoring atom numbers.
Actually, I personally try to avoid the --mf_ plugins as much as I can since they ofter have problems. Fox xtc/trr I recommend the xdrfile library. For gro file we have our own parser.
Our own pdb parser used in MOLFILE seems already sort of better than the mf_ one.
Should we implement a driver --pdb which uses our parser?
Giovanni