Reading topology file

Chris christopher... at chem.ox.ac.uk
Wed Dec 12 19:34:05 CET 2007


Hi,

I am trying to read into CP2K .pdb and .psf files for a system, but I
get the message:

 *****************************************
 *** ERROR in topology_molecules_check ***
 *****************************************

 *** different atom name for same molecule kind molecule type  =
5 ***
 *** molecule number=      2 expected atom name=OCL
found=CTL2          ***

I have checked my input .psf file, and I only have one type of
molecule containing atoms of type OCL.  In the .psf file, all of the
occurrences of atoms with the name OCL occur in the same place
relative to the other atoms in the molecule they are in, and the atoms
in the .psf file are (so far as I can tell) in exactly the same order
as they are in the .pdb file.

Please could someone explain this error message?

Thanks,

Chris


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