geometric structure analysis
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MEMO
Makefile
README.md
align.f90
bond_matrix.f90
dist.f90
eval_opt.f90
gofratoms.f90
hbonds.f90
intcoords.f90
io.f90
main.f90
math.f90
modules.f90
molecule.f90
pdbread.f90
prtim.f90
rdf.f90
rmsd.f90
single_intcoords.f90
string.f90
struca.control.example

README.md

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
  • [soon] trajectory analysis

prerequisites

  • BLAS/LAPACK: performance not critical, any library will suffice
  • Fortran compiler: developed and tested with gfortran (4.7).
  • 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