Search results for "dist:HackaMol MVR"
HackaMol::Roles::PhysVecMVRRole - Provides the core of HackaMol Atom and Molecule classes.
PhysVecMVR provides the core attributes and methods shared between Atom and Molecule classes. Consuming this role gives Classes a place to store coordinates, forces, and charges, perhaps, over the course of a simulation or for a collection of configu...
DEMIAN/HackaMol-0.053 - 23 Feb 2022 00:55:44 UTC
HackaMol - HackaMol: Object-Oriented Library for Molecular Hacking
The HackaMol publication <http://pubs.acs.org/doi/abs/10.1021/ci500359e> has a more complete description of the library (pdf available from researchgate <http://www.researchgate.net/profile/Demian_Riccardi/publication/2737781 91_HackaMol_an_object-or...
DEMIAN/HackaMol-0.053 - 23 Feb 2022 00:55:44 UTC
HackaMol::Angle - Angle class for HackaMol
The HackaMol Angle class provides a set of methods and attributes for working with two connections between three atoms. Like the Bond, the Angle class consumes the AtomGroupRole providing methods to determine the center of mass, total charge, etc (se...
DEMIAN/HackaMol-0.053 - 23 Feb 2022 00:55:44 UTC
HackaMol::Roles::NERFRole - Role providing Natural extension reference frame implementation for molecular building
The HackaMol::X::NERF library is a quick implementation of the Natural Extension Reference Frame method for building cartesian coordinates from internal coordinates. It is experimental. In fact, there are no substantial tests yet! They will be added ...
DEMIAN/HackaMol-0.053 - 23 Feb 2022 00:55:44 UTC
HackaMol::Roles::AtomGroupRole - Role for a group of atoms
The HackaMol AtomGroupRole class provides core methods and attributes for consuming classes that use groups of atoms. The original implementation of this role relied heavily on attributes, builders, and clearers. Such an approach naturally gives fast...
DEMIAN/HackaMol-0.053 - 23 Feb 2022 00:55:44 UTC