Dear Gromacs users,
I would like to perform the simulation of water diffusion in zeolite. When I calculate the msd of water I encounter with this error:
Inconsistency in user input:
-dt cannot be larger than -trestart (default 10 ps).
What is the reason? I did the same simulation with other versions without such errors.
Thanks
Hi!
With dt > trestart, the analysis results would be inconsistent along the trajectory: sometimes there will be no frames at all after the reference frame, sometimes there will be one (possibly at a different time after the reference).
In prior versions, this worked only because GROMACS had no check to prevent this.
Please see the release notes and the associated issue.