GROMACS version: 2022.5
GROMACS modification: Yes/No
Dear all GROMACS users,
I’m now using 2022.5 version and running simulations composed by solid and gas phases.
I noticed that atoms in the simulation box scarcely move after certain time step and results in inphysical states.
I’ve run similar system in GROMACS 2019.6, but this phenomenon did not happen at all when I’ve run for 1.5 microsecond (timestep=1 fs).
I attached my log, trajectory, and topology files via Google drive link (sorry for big file size)
Link: Query - Google Drive
I’m running GROMACS on HPC clusters composed by Xeon 6226R and two V100 GPU cards.
Any advises will be helpful.
Cheers.
DW