Gromacs2024.4

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Installation

After login, use nano or vim to modify ~/.bashrc. Add the following code to the end of ~/.bashrcand save the file:

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export PATH="/opt/Gromacs2024/install/bin:$PATH"
alias gmx24='/opt/Gromacs2024/install/bin/gmx_mpi'

Here I rename the command gmx_mpi as gmx24 to avoid command conflict when using Gmx18 on the same machine.

Then in shell:

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source ~/.bashrc

Test if Gmx24 is initialized successfully：