Umbrella Sampling Data Analysis INQUIRY

GROMACS version: 2018
GROMACS modification: Yes/No
Here post your question:

I started running the final Umbrella Tutorial data collection simulation via the below commands:

gmx mdrun -deffnm umbrella0

gmx mdrun -deffnm umbrella22

my 8-tred Mac is naturally going to take a very long time to process this data accordingly will the subsequent Data Analysis (i.e. Free Energy, PMF, Wham) require the above outputs or may I be
able to move forward and analyze the data prior to the outputs? (If I need to await the outputs is
there a way to expedite the above outcomes i.e. lower step recommendations?)

Much Thanks:)

Computationally intense simulations are not suited for 8-core hardware. The simulation systems in the tutorial require substantially more computational power or at least a decent GPU.

Hello Justin agreed and thank you for your kind confirmation:)

(By a superficial glance at the data analysis section I believe I may still be able work through this section for practice.)


Hi Justin I hope you are doing well,

I am hoping to perform some simulations on a Fullbright Scholarship overseas, what questions should I ask that their supercomputer contains to know that it will provide a proper simulation time i.e. cores, i value etc.?

Much Thanks:)