[gmx-users] pbc = xyz with mdrun -pd ?

[Chih-Ying Lin]

Hi

I am setting pbc = xyz ; and type the commands

grompp_mpi -v -f minim.mdp -c 6LYZ-solvated.gro -p 6LYZ.top -o
6LYZ-EM-solvated

mpiexec -np 16 mdrun_mpi -v -deffnm 6LYZ-EM-solvated

=> the simulation failed and .out file suggested me to use the flag -pd.




grompp_mpi -v -f minim.mdp -c 6LYZ-solvated.gro -p 6LYZ.top -o
6LYZ-EM-solvated
mpiexec -np 16 mdrun_mpi -pd -v -deffnm 6LYZ-EM-solvated

=>  the simulation runs well.


Why?


Thank you
Lin
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