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Next: Ab Initio SA Starting Up: Distance Geometry Previous: SA-Regularization of DG-Structures
Full-Structure Distance Geometry
This example input file shows how to produce a
family of embedded coordinates using distance
geometry that starts with regularized substructures. If
metrization is desired, the
appropriate lines should be uncommented.
The names of the family of embedded
coordinates will be
“dg full embed 1.pdb"
through “dg full embed 10.pdb".
Although the “dg_full_embed.inp" protocol contains
some regularization of the coordinates, further regularization
is required by the “dgsa.inp" simulated annealing protocol.
Disulfide bonds and other covalent links should be treated in the same fashion as in the prior template generation. The removed covalent links are reintroduced as distance restraints.
Xplor-NIH 2025-11-07