[gmx-developers] A Gromacs--Turbomole QMMM interface

[rmera]

Hi all,

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


Cheers!


Raúl