structure analysis on the command line
This is a simple tool to help compare structures and compute rajectory data on the command line.
- edit FC in Makefile (default gfortran)
struca -hto see all options
- 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
- 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.
- RMSD quaternion fit: DOI:10.1002/jcc.20110
- cite code as (suggestion): H.Kruse www.github/hokru/struca V. git version