[AMBER] Halogen at the dftb level

From: Hector A. Baldoni <hbaldoni.unsl.edu.ar>
Date: Fri, 26 Jun 2015 16:42:54 -0300 (ARGSL-ST)

Dear Amber users,

I am having trouble to optimize halogenated organic compounds at the qm/mm
dftb level of theory in sander. If the halogen is included in the qmmask,
sander remains idle (for days) without printing error messages. However,
when the halogen is not included in the qmmask the geometry converges
successfully in few cicles.
Has anyone experienced this type of behavior? Any help will be useful.


PS: Halogens were described by the available halorg Slater-Koster files
which are compatible with the mio-1-1 files.
Topology, coordinates and control files are available upon request.

 Dr. Hector A. Baldoni
 Area de Quimica General e Inorganica
 Universidad Nacional de San Luis
 Chacabuco 917 (D5700BWS)
 San Luis - Argentina
 hbaldoni at unsl dot edu dot ar
 Tel.:+54-(0)266-4520300 ext. 6157

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Received on Fri Jun 26 2015 - 13:00:03 PDT
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