Are update gpu flag and md-vv integrator compatibles in current version?

User discussions
1

Hi, just a small question. On version GROMACS v.2021.1, -update gpu flag and the integrator md-vv were not compatible. Are they compatible in current version?

2

Hi @amleon.

Unfortunately, only md (leap-frog) integrator is supported with GPU update in GROMACS 2022 and the upcoming 2023.

3

Hi Gromacs team,

if you have slots free in the wish list for 2024, support for md-vv with update on the GPU would be great for more efficient simulated tempering simulations. An alternative would of course be to support simulated tempering with integrator=md.

Many thanks, Jochen