GROMACS+CP2K Single vs Double Precision

GROMACS version: 2022
GROMACS modification: Yes/No (CP2K)

Hello dear users and devs,

I would like to know if there’s major implications in the accuracy of my calculations if I use single precision instead of the recommended double precision for QM/MM calculations with Gromacs 2022+CP2K.

Thanks in advance.


Yes there is a significant difference, mainly due too coordinates precision.
QM methods are very sensitive to that.
I would strongly suggest to use double precision GROMACS for QM/MM

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Thanks for your answer!