Hi, I am running a REMD with grimacs 5.0, I have 46 replica, 4 nodes, 16 cores per node. how can I use my compute resource and what’s the command of “gmx mdrun”? the command is below, I am not sure weather it is right mpirun -np 4 -npme gmx mdrun -s md_01.tpr -multi 46 -replex 500 -reseed -1. mpirun -np 4 -npme gmx mdrun -s md_02.tpr -multi 46 -replex 500 -reseed -1. mpirun -np 4 -npme gmx mdrun -s md_03.tpr -multi 46 -replex 500 -reseed -1. … mpirun -np 4 -npme gmx mdrun -s md_46.tpr -multi 46 -replex 500 -reseed -1.
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