Autogenerated Tag Syntax Documentation:
The BundleGridSampler is a mover that generates helical bundles using the Crick parameterization. It can sample regular N-dimensional grids of parameter values, with efficient parallelization.
References and author information for the BundleGridSampler mover:
BundleGridSampler Mover's citation(s): *Dang B, *Wu H, *Mulligan VK, Mravic M, Wu Y, Lemmin T, Ford A, Silva D-A, Baker D, and DeGrado WF. (2017). De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures. Proc Natl Acad Sci USA 114(41):10852–10857. doi: 10.1073/pnas.1710695114. (*Co-primary authors.)
<BundleGridSampler name="(&string;)" scorefxn="(&string;)"
max_samples="(10000 &non_negative_integer;)"
selection_type="(&BundleGridSampler_lohigh;)"
pre_scoring_mover="(&string;)" pre_scoring_filter="(&string;)"
pre_selection_mover="(&string;)" pre_selection_filter="(&string;)"
dump_pdbs="(false &bool;)" pdb_prefix="(&string;)"
use_degrees="(false &bool;)" symmetry="(0 &non_negative_integer;)"
symmetry_copies="(0 &non_negative_integer;)" residue_name="(&string;)"
helix_length="(0 &non_negative_integer;)" crick_params_file="(&string;)"
reset="(true &bool;)" nstruct_mode="(false &bool;)"
nstruct_repeats="(1 &non_negative_integer;)" r0="(0.000000 ℜ)"
r0_min="(0 ℜ)" r0_max="(0 ℜ)"
r0_samples="(1 &positive_integer;)" omega0="(0.000000 ℜ)"
omega0_min="(0 ℜ)" omega0_max="(0 ℜ)"
omega0_samples="(1 &positive_integer;)" delta_omega0="(0.000000 ℜ)"
delta_omega0_min="(0 ℜ)" delta_omega0_max="(0 ℜ)"
delta_omega0_samples="(1 &positive_integer;)"
delta_omega1="(0.000000 ℜ)" delta_omega1_min="(0 ℜ)"
delta_omega1_max="(0 ℜ)"
delta_omega1_samples="(1 &positive_integer;)"
delta_t="(0.000000 ℜ)" delta_t_min="(0 ℜ)"
delta_t_max="(0 ℜ)" delta_t_samples="(1 &positive_integer;)"
z0_offset="(0.000000 ℜ)" z0_offset_min="(0 ℜ)"
z0_offset_max="(0 ℜ)" z0_offset_samples="(1 &positive_integer;)"
z1_offset="(0.000000 ℜ)" z1_offset_min="(0 ℜ)"
z1_offset_max="(0 ℜ)" z1_offset_samples="(1 &positive_integer;)"
epsilon="(1.000000 ℜ)" epsilon_min="(0 ℜ)"
epsilon_max="(0 ℜ)" epsilon_samples="(1 &positive_integer;)"
repeating_unit_offset="(0 &non_negative_integer;)"
r1_peratom="(0 &real_wsslist;)" omega1="(0.000000 ℜ)"
omega1_min="(0 ℜ)" omega1_max="(0 ℜ)"
omega1_samples="(1 &positive_integer;)" z1="(0.000000 ℜ)"
z1_min="(0 ℜ)" z1_max="(0 ℜ)"
z1_samples="(1 &positive_integer;)"
delta_omega1_peratom="(0 &real_wsslist;)"
delta_z1_peratom="(0 &real_wsslist;)" invert="(false &bool;)"
set_dihedrals="(true &bool;)" set_bondangles="(true &bool;)"
set_bondlengths="(true &bool;)" >
<Helix crick_params_file="(&string;)" residue_name="(&string;)"
helix_length="(0 &non_negative_integer;)" r0="(0.000000 ℜ)"
r0_min="(0 ℜ)" r0_max="(0 ℜ)"
r0_samples="(1 &positive_integer;)"
r0_copies_helix="(0 &non_negative_integer;)" omega0="(0.000000 ℜ)"
omega0_min="(0 ℜ)" omega0_max="(0 ℜ)"
omega0_samples="(1 &positive_integer;)"
omega0_copies_helix="(0 &non_negative_integer;)"
pitch_from_helix="(0 &non_negative_integer;)"
delta_omega0="(0.000000 ℜ)" delta_omega0_min="(0 ℜ)"
delta_omega0_max="(0 ℜ)"
delta_omega0_samples="(1 &positive_integer;)"
delta_omega0_copies_helix="(0 &non_negative_integer;)"
delta_omega1="(0.000000 ℜ)" delta_omega1_min="(0 ℜ)"
delta_omega1_max="(0 ℜ)"
delta_omega1_samples="(1 &positive_integer;)"
delta_omega1_copies_helix="(0 &non_negative_integer;)"
delta_t="(0.000000 ℜ)" delta_t_min="(0 ℜ)"
delta_t_max="(0 ℜ)" delta_t_samples="(1 &positive_integer;)"
delta_t_copies_helix="(0 &non_negative_integer;)"
z0_offset="(0.000000 ℜ)" z0_offset_min="(0 ℜ)"
z0_offset_max="(0 ℜ)" z0_offset_samples="(1 &positive_integer;)"
z0_offset_copies_helix="(0 &non_negative_integer;)"
z1_offset="(0.000000 ℜ)" z1_offset_min="(0 ℜ)"
z1_offset_max="(0 ℜ)" z1_offset_samples="(1 &positive_integer;)"
z1_offset_copies_helix="(0 &non_negative_integer;)"
epsilon="(1.000000 ℜ)" epsilon_min="(0 ℜ)"
epsilon_max="(0 ℜ)" epsilon_samples="(1 &positive_integer;)"
epsilon_copies_helix="(0 &non_negative_integer;)"
repeating_unit_offset="(0 &non_negative_integer;)"
r1_peratom="(0 &real_wsslist;)" omega1="(0.000000 ℜ)"
omega1_min="(0 ℜ)" omega1_max="(0 ℜ)"
omega1_samples="(1 &positive_integer;)"
omega1_copies_helix="(0 &non_negative_integer;)" z1="(0.000000 ℜ)"
z1_min="(0 ℜ)" z1_max="(0 ℜ)"
z1_samples="(1 &positive_integer;)"
z1_copies_helix="(0 &non_negative_integer;)"
delta_omega1_peratom="(0 &real_wsslist;)"
delta_z1_peratom="(0 &real_wsslist;)" invert="(false &bool;)"
set_dihedrals="(true &bool;)" set_bondangles="(true &bool;)"
set_bondlengths="(true &bool;)" />
</BundleGridSampler>
Subtag Helix: Tags describing individual helices in the bundle