# configuration for replica exchange scripts set num_replicas 18 set min_temp 280 set max_temp 460 set steps_per_run 5000 set num_runs 50000000 # (100ns job) # num_runs should be divisible by runs_per_frame * frames_per_restart set runs_per_frame 1000 set frames_per_restart 1000 set namd_config_file "normal_job.namd" set output_root "output/%s/remd" ; # directories must exist # the following used only by show_replicas.vmd #set psf_file "ionized.psf" #set initial_pdb_file "ionized.pdb" #set fit_pdb_file "yz.pdb"