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bis-aria
ariaec
Commits
4108c51d
Commit
4108c51d
authored
Jun 06, 2016
by
Fabrice Allain
Browse files
Update hbdb potential tag
parent
68975270
Changes
2
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ariaec/conf/aria_ec.ini
View file @
4108c51d
...
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@@ -115,6 +115,7 @@ logharmonic_potential_weight_unambig: 25.0
logharmonic_potential_weight_ambig:
10.0
logharmonic_potential_weight_hbond:
25.0
rama_potential_enabled:
no
hbdb_potential_enabled:
no
md_parameters_random_seed:
89764443
md_parameters_steps_high:
10000
md_parameters_steps_cool1:
5000
...
...
ariaec/templates/aria_project_v2.3.2.xml
View file @
4108c51d
...
...
@@ -33,6 +33,7 @@
<symmetry_restraints
k_packing_hot=
"15.0"
k_packing_cool1=
"10.0"
k_packing_cool2=
"5.0"
last_iteration_packing=
"8"
k_ncs=
"50.0"
/>
<logharmonic_potential
enabled=
"${logharmonic_potential_enabled}"
use_auto_weight=
"${logharmonic_potential_use_auto_weight}"
weight_unambig=
"${logharmonic_potential_weight_unambig}"
weight_ambig=
"${logharmonic_potential_weight_ambig}"
weight_hbond=
"${logharmonic_potential_weight_hbond}"
/>
<rama_potential
enabled=
"${rama_potential_enabled}"
weight_rama=
"1.0"
/>
<hbdb_potential
enabled=
"${hbdb_potential_enabled}"
/>
</annealing_parameters>
<md_parameters
dynamics=
"torsion"
random_seed=
"${md_parameters_random_seed}"
tad_temp_high=
"10000.0"
tad_timestep_factor=
"9.0"
cartesian_temp_high=
"2000.0"
cartesian_first_iteration=
"0"
timestep=
"0.003"
temp_cool1_final=
"1000.0"
temp_cool2_final=
"50.0"
steps_high=
"${md_parameters_steps_high}"
steps_refine=
"4000"
steps_cool1=
"${md_parameters_steps_cool1}"
steps_cool2=
"${md_parameters_steps_cool2}"
/>
</cns>
...
...
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