GROMACS version: 2023
GROMACS modification: No
Hi,
I wonder what would be the best way of setting up a series of successive automated runs of Gromacs in Windows 10.
I am familiar with shell scripting in Linux and setting up successive runs in Linux bash env. but currently a windows complied version of GMX2023 is accessible to me so need to do the same here. any feedback/experiences are appreciated.
best!
Hi!
I don’t have much experience with Windows, but if you’re only concerned with automating a sequence of commands, I don’t think there’s anything GROMACS-specific required.
Since you’re familiar with bash, there are bash installations for Windows, e.g., MinGW. Git for Windows also comes with bash included.
As for the native Windows scripting tools, you can use PowerShell. We don’t have support for it in GMXRC, but it should not be too hard to set the necessary environment manually.
Thanks for the feedback. Yeah i tried using windows power shell on shell script to automate gromacs successive run and it went fine. again one might think using gmx Python package which worked well as i tested that too with of course a bit more scripting.