GROMACS version: gmx_mpi, version 2021.2
GROMACS modification: Yes (mpi, CUDA)
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I installed Gromacs recently and I found that I cannot use gmx commands.
Whenever I type gmx ~~, it shows that it cannot find gmx command.
However, when I use ‘gmx_mpi’, it works properly for all commands (it actually does for all MD simulation processes)
At first, I just thought I would never need ‘gmx’ command cause I can use ‘gmx_mpi’ command.
But, today I found that I need ‘gmx’ command to use ‘HeroMDanalysis’
I tried ‘alias command’, but it didn’t work.
Does anyone suffer this kind of problem?
Should I install Gromacs w/o mpi?
Any advice would be greatly appreciated.