[gmx-developers] A Gromacs--Turbomole QMMM interface
rmera at chem.helsinki.fi
Tue Mar 27 11:18:03 CEST 2012
I coded in Python a quick and dirty, but apparently working, QMMM
interface for Gromacs and Turbomole. Is just a little script that
translates Orca input and output back and forth to Turbomole. Since QM
calculations tend to be expensive, I don't think the CPU time or I/O
used by the interface has any impact on the performance.
I have only tested that it runs Turbomole and things appear to go fine.
No results yet.
Anyway, the thing is in https://github.com/rmera/qdgt
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