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Hamiltonian Exchange

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Hamiltonian Exchange

I ran the below command for docking ;

$PATH_dir/bin/rosetta_scripts.mpi.linuxiccrelease -run:n_replica 1 -out:level 300 -mute all_high_mpi_rank_filebuf -out:nstruct 4 -in:file:s top1.pdb -in:file:native native.pdb -parser:protocol dock.xml -evaluation:DockMetrics -DockMetrics true -score:weights muds_2021 ~~ -partners AB_C -out::file::output_pose_cache_data false -out:path:all output -out:file:silent decoys.out -out:file:scorefile scores.fsc -run:intermediate_structures -jd2:mpi_timeout_factor 0 -ignore_zero_occupancy 0 -multiple_processes_writing_to_one_directory -database $PATH_dir/database

Then, they showed "ERROR: For HamiltonianExchange the number of exchange cells 3  has to be consistent with the option -run:n_replica 1".

but I already input "-run:n_replica 1" in the above command...


Please let me know how I can solve this problem...

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Mon, 2024-03-18 12:48