/GroAnalyzer

Tools for analyzing gro trajectory files from molecular dynamics simulations

Primary LanguageC++GNU General Public License v2.0GPL-2.0

GroAnalyzer

Tools for analyzing gro trajectory files from molecular dynamics simulations

  1. angle - calculate slip angles between adjancent molecules in pi-pi stacked system.

  2. op - calculate order parameters of the long-axis and normal directions.

  3. rotate - align the molecular assembly to the long-axis and calculate the length and cylindrical radius