[gmx-users] GROMACS Output Timestep Changes Over a Long, Check-pointed Simulation

Mark Abraham mark.j.abraham at gmail.com
Wed Jun 19 20:03:33 CEST 2019


Yes. You can do your correlation function in step numbers and scale those
when you produce output.


On Wed., 19 Jun. 2019, 19:53 Eric R Beyerle, <ebeyerle at uoregon.edu> wrote:

> I'm calculating a time correlation function from the trajectory using an
> in-house code and I wanted to make sure the timesteps between each frame
> are the same (i.e. the 0.2 ps write interval specified in the .mdp
> file). Based on your response, it seems as though they are.
> Many thanks,
> Eric
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