GROMACS version:2019.2
GROMACS modification: Yes/No
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I want to run umbrella sampling on 23 configurations (frames). For each frame, equilibration and umbrella sampling have to be performed.
I tried to solve it by combining all of the gmx commands in one file, but after running it i see that topol file does not exist and tpr file is inaccesible. I even tried passing bash frames*.sh command but it gave output for one umbrella only.
Is there any way to automate this process, through a command or a script?
Hi,
maybe you can find examples/inspiration of scripts for umbrella sampling in this jupyter notebook tutorial
https://tutorials.gromacs.org/umbrella-sampling.html
\Alessandra