The Dalton Project provides a uniform platform access to the underlying full-fledged
quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for …

Volume calculation of configurational spaces acts as a vital part in configurational entropy
calculation, which contributes towards calculating free energy landscape for molecular …

In many chemical physics calculations, efficient computation of interatomic distances and
their derivatives using internal coordinates is essential for understanding molecular structure …

Knowledge‐based protein potentials are simplified potentials designed to improve the
quality of protein models, which is important as more accurate models are more useful for …

This paper introduces the conformal model (an extension of the homogeneous coordinate
system) for molecular geometry, where 3D space is represented within R^ 5 with an inner …

In this paper, we modify quasiclassical harmonic sampling of microcanonical ensembles of
trajectories by using the curvilinear internal coordinates. The harmonic approximation in the …

We present a highly parallel algorithm to convert internal coordinates of a polymeric
molecule into Cartesian coordinates. Traditionally, converting the structures of polymers (eg …

We derive compact expressions of the second‐order derivatives of bond length, bond angle,
and proper and improper torsion angle potentials, in terms of operators represented in two …

For modeling proteins in conformational states, two methods of representation are used:
internal coordinates and Cartesian coordinates. Each of these representations contain a …

We give an algorithm that uniformly samples and computes a discrete volume measure of a
space of configurations of rigid bodies satisfying a system of distance inequality constraints …