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:)
Joel
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.)
Best,
Joel
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:)
Joel