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structure analysis on the command line

This is a simple tool to help compare structures and compute rajectory data on the command line.

Getting started

How?

  • edit FC in Makefile (default gfortran)
  • run struca -h to see all options

available features:

  • quaternion RMSD & alignment (all-atom)
  • comparison of all unique internal coordinates + statistik
  • comparison of H-bonds
  • comparison of Rotational constants
  • request custom primitives for analysis (bonds/angles/torsions)
  • print internal coordinates, H-bonds, Rotational constants for single molecule
  • rudimentary trajectory analysis
  • now includes the geom_util library

prerequisites

  • BLAS/LAPACK: performance not critical, any library will suffice
  • Fortran compiler: developed and tested with gfortran and ifort.
  • git: git is needed to include the git version in the output.

scientific references

  • RMSD quaternion fit: DOI:10.1002/jcc.20110
  • cite code as (suggestion): H.Kruse www.github/hokru/struca V. git version