REMD restart

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GROMACS version: gmx_mpi version 2020
GROMACS modification: Yes/No
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Hello everyone,

I am running 8 replica system for 1000 ns and I need to restart my simulations- here is my code for running it on 8 different dir/folder–

for dir in remd{0…7}; do cd $dir;
gmx_mpi grompp -f md.mdp -c complex_npt.gro -t complex_nvt.cpt -p topol.top -o md.tpr -maxwarn 10;cd …;done &&
mpirun -np 8 gmx_mpi mdrun -multidir remd{0…7} -s md.tpr -c complex_npt.gro -o md.trr -replex 1000

How do I restart my REMD simulations?

2

Hi,
you can restart from the checkpoint file, and you can use the option -noappend to prevent mdrun from appending to the old file.
See more Managing long simulations — GROMACS 2022.3 documentation
\Alessandra