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Dénes Berta's Projects

g09_mcs icon g09_mcs

Python utility to perform 1D potential energy scans along linear combination of multiple intrinsic coordinates.

gsta-heatcap icon gsta-heatcap

Utility to calculate heat capacity from BOMD simulations, using Generalized Smoothed Trajectory Analysis.

igmpython icon igmpython

Improved implementation of IGMplot using QM molecular densities.

pyvol icon pyvol

volume calculation and segmentation

xyz_analysis icon xyz_analysis

Detecting intermolecular pi-pi interactions and calculating geometric descriptors

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