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additional coarse-graining apps
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This repository contains some small analysis programs which are written based on the votca_csg framework List of programs: radii: calculate gyration radius + hydrodynamik 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