From NWChem
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| 11:23:26 AM PST - Tue, Nov 15th 2011 |
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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"
------------------------------------------------------------------------
cons_init: no geometry 72
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
33: task prepare
------------------------------------------------------------------------
or missing atoms.
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Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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