Skip to main content
U.S. flag

An official website of the United States government

Here’s how you know

Official government website icon

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

icon-https

Secure .gov websites use HTTPS
A lock ( Lock Locked padlock icon )or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

NIH: National Institute of Diabetes and Digestive and Kidney Diseases NIH: National Institute of Diabetes and Digestive and Kidney Diseases

  next up previous contents index  Xplor-NIH home Documentation

Next: NMR Structure Determination Up: Distance Geometry Previous: Regularization

CPU and Memory Requirements

The X-PLOR/DG code is highly vectorizable and parallelizable and should perform efficiently on most modern computer architectures.

The complexity of full metrization is ${\cal O} (N_{atoms}^{3})$, where $N_{atoms}$ is the number of atoms in the (sub) structure. The complexity of bound smoothing alone depends on the number of atoms and on the number of connectivities (known distances) in the molecule. For a molecule consisting of 500 atoms, it takes about 300s on a CONVEX 210 to embed the molecule using partial (4-atom) random metrization.

The X-PLOR/DG module allocates about $N_{atoms} \times N_{atoms} $ single precision words of memory. (Section 38.11 contains more CPU timing results.)



Xplor-NIH 2025-03-21
  • Privacy Policy
  • Freedom of Information Act
  • Accessibility
  • Disclaimers
  • Copyright
  • Vulnerability Disclosure Policy
  • U.S. Department of Health and Human Services
  • National Institutes of Health