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README.rst

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This repository contains some small analysis programs which are written based on the votca csg framework

Programs

  • radii: calculate gyration radius + hydrodynamic radius of a molecule or a set of molecules
  • sphericalorder: calculates a spherical order parameter i.e. the distribution of e_r*u where e_r is the unit vector from a reference molecule to the solvent molecules and u is the principle axis of inertia of the solvent molecule
  • fluctuations: calculate the number density fluctuations in subvolumes. Subvolumes are either cubic slabs along one of the sim box axis or speherical subvolumes around a solute
  • orientcorr: calculates the distance dependent orientational correlation function of a polymer melt
  • part_dist: outputs the time-averaged number of particles, listed by particle types (was a part of csg before)
  • partial_rdf: calculates the rdf in a spherical subvolume
  • traj_force: add/subtracts reference forces from a given trajectory and stores in a new trajectory

To add your own program just create a new folder and put your *.cc files in there

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