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1. normal-mode-displacer normal-mode-displacer Public

   Displace atomic coordinates along molecular normal modes.

   Python 8 5

2. aixrd aixrd Public

   Matlab ab initio x-ray diffraction code for Molpro

   MATLAB 2 2

3. Python xyz file reader Python xyz file reader

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   import numpy as np

   2

   3

   def read_xyz(self, fname):

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       """Read a .xyz file"""

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       with open(fname, "r") as xyzfile:

4. quantics-spectra quantics-spectra Public

   Read quantics output and gwpcentres files to generate xyz files and quantum chem input files.

   Python 1

5. using-vcham using-vcham Public

   How to use VCHam - a program to calculate the vibronic coupling Hamiltonian.

   1

6. simulated_annealing_xrs_mol simulated_annealing_xrs_mol Public

   A simulated annealing method for molecular structure determination via time-resolved X-ray scattering (TRXRS). It uses MD-based priors (bonding, angular, and dihedral terms), and finds optimised be…

   Python