Hi,
I try to use qmmm task (for example dynamics). For this task need .rst and .top files, generated by prepere task. There is a question: how to create correctly pdb from xyz or cml files?
Example xyz-files
Example nw-files
If use for creating pdb files, openbabel, prepare task:
1 geom_rtdb_load: "geometry" -> "geometry"
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cons_init: no geometry 72
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current input line :
33: task prepare
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or missing atoms.
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