config.ini 1.13 KB
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[main]
ariaproject_template:                       2.3.4

[setup]
# EC parameters
# -------------
n_factor:                                   1.0
# ARIA project parameters
# -----------------------
host_command:                               sbatch -t 06:00:00
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host_executable:                            /baycells/home/fallain/Applications/CNS/cns1.21_aria_logn_hbdb_linux_x86_64_intel.exe
cns_executable:                             /baycells/home/fallain/Applications/CNS/cns1.21_aria_logn_hbdb_linux_x86_64_intel.exe
temp_root:                                  /baycells/scratch/fallain/tmp
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# Protocol parameters
# -------------------
rama_potential_enabled:                     yes
scoring_method:                             full
md_parameters_steps_high:                   20000
md_parameters_steps_cool1:                  100000
md_parameters_steps_cool2:                  80000
md_parameters_random_seed:                  89764443
procheck_executable:                        /path/to/procheck
whatif_executable:                          /path/to/whatif
clustering_enabled:                         yes
clustering_nclusters:                       2