search

ryjmacdonell / gimbal

Properties and transformations of 3D molecular geometries
MIT License
0 stars 1 forks source link

Internal coordinate displacement #13

Open ryjmacdonell opened 7 years ago

ryjmacdonell commented 7 years ago

Implement a method based on displacing along sets of vectors from internal coordinates. The b-matrix concept is useful here.

ryjmacdonell commented 7 years ago

Curvilinear coordinates require a molecule-frame axis definition. Can:

  1. Add an axis as a property of a Molecule object that rotates with relevant atoms.
  2. Add an axis definition using operation on atom positions that is recalculated after each displacement.