A structure determination program which builds on the X-PLOR program.
XPLOR-NIH is a structure determination and manipulation program that uses minimization protocols based on molecular dynamics, simulated annealing, and other algorithms. The potential energy terms are based on:
– input from NMR (and other) experiments: NOE, dipolar coupling, chemical shift data, SAXS, SANS, fiber diffraction, etc.
– other potential terms enforce reasonable covalent geometry (bonds and angles), and to prevent atomic overlap.
– knowledge-based potential terms incorporate info from structure database (packing, torsion angles, etc.)
The XPLOR-NIH package includes: program, topology, covalent parameters , potential energy parameters, databases for knowledge-based potentials, helper programs, example scripts, and high level protocols for structure helper scripts/programs determination and analysis.
|NMRbox Version||Software Version|