Gromacs Drude Tutorial

User discussions
1

GROMACS version: 2022
GROMACS modification: Yes/No
Hi, I would like to know if there is some place in which I can find a Gromacs Drude tutorial. It can be a simple liquid, such as water or some alcohol.

Thanks

2

It works mostly identically to vanilla GROMACS, but since the code is still (regrettably) in a highly developmental phase, I do not provide any explicit tutorial. The input files in our published JCC paper are correct and will work, but the software (due to multiple re-writes and my own lack of time in keeping up with GROMACS development) is not something I encourage people to use for science they wish to publish. At least not at the moment.