[gmx-users] Extending Simulations

[Neha]

Hi everybody,

I have a question that relates to reproducibility in Gromacs. If I have a
.cpt file from a previous simulation and use that for two simulations using
tpbconv, how similar should the temperature graphs etc be? When I use the
.edr files to plot various properties, there is significant difference
between the two graphs and I am not sure how much is acceptable or expected.

Along the same lines, is there any way to get exactly (or as close as
possible) same trajectories etc that I am missing out on? I am passing the
.cpt file to mdrun but are there other niggling details I should take into
consideration?

Thank you!





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