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Just a heads up, I have just been made aware that there is this package that provides file parsing capabilities for several molecular dynamics file types. You might already be aware.
E.g. Here is a section from a lammps.data file that is in the
Atoms
section notice that the molecular tag changes at atoms 517 to 518.And here is the output from the converted gromacs file created using intermol:
Notice that the residue number has not been changed to indicate that the atoms are on a separate molecule. They are all considered to be on residue 1.
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