This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations.

At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach is general and the definition of PIV only requires to specify the range of interatomic distances that is relevant for the process under study. Alternatively, also the SPRINT topological coordinates can be employed, that are particularly suited for nanostructures.

The output is a partitioning of the trajectory into a few structural clusters (i.e., sets of frames), allowing for simpler analysis and visualization.

Please read and cite Gallet & Pietrucci, J. Chem. Phys. 139, 074101 (2013)

Features

  • Structural clustering of atomistic trajectories
  • Permutation invariance: crystals, amorphous solids, liquids, nanostructures
  • All simulation cells are supported (from orthorombic to triclininc)
  • Parallel MPI implementation

Project Samples

Project Activity

See All Activity >

Follow piv_clustering

piv_clustering Web Site

Other Useful Business Software

2018 Network Intelligence Planning Guide 2018 Network Intelligence Planning Guide Icon
2018 Network Intelligence Planning Guide Icon

Get insights on net neutrality, cloud readiness, security and WAN transformation.

Networking is becoming cloudier, hybrid and more Internet-centric. IT managers now own user experience, whether they own the networks or not. Get our latest ebook to learn how network intelligence will help you adapt to a quickly changing Internet-centric environment.
Are you involved with your company's network performance/operations team?
Get Ebook

Rate This Project

Login To Rate This Project

User Ratings

★★★★★
★★★★
★★★
★★
0
1
0
0
0
ease 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 5 / 5
features 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 4 / 5
design 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 5 / 5
support 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 5 / 5

User Reviews

  • Pretty good program. Easy to use and modify.

Read more reviews >

Additional Project Details

Intended Audience

Science/Research

Programming Language

Fortran

Registered

2013-07-29