[gmx-users] gromacs with turbomole?

Francesca Lønstad Bleken francesca.l.bleken at sintef.no
Wed May 2 15:00:12 CEST 2018


I am looking for viable systems for doing QM/MM calculations and as I have experience with both Turbomole and GROMACS I am wondering if
there is anyone using these two together. I have found this ("The Quick and Dirty GROMACS-TURBOMOLE interface") at https://github.com/rmera/qdgt ,
but it is 6 years old and I am not sure whether it is applicable with newer versions of both programs. Anyone working on this or have any tips?

Best regards,

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