GROMACS version: 2020.4
GROMACS modification: Yes/No
I tried to follow a tutorial (https://www.researchgate.net/publication/335453547_Tutorial_on_setting_up_the_Replica_Exchange_Molecular_Dynamics_REMD_simulation_using_alanine_dipeptide_as_a_toy_model) for REMD simulation on my protein ligand complex.
But its showing error in the command “mpirun -np 4 gmx_mpi mdrun -v -deffnm remd -multi 4 -replex 100”
Error in user input:
Invalid command-line options
Unknown command-line option -multi
I have a GPU server- Intel Xeon Silver 4210R CPU with 20 physical cores and NVIDIA Tesla T4 GPU. So, my question is, if this command is for my system, and REMD/REST simulations can be performed on this system or not?
Please guide me on this, how do I perform REMD/REST on my system.