What’s new in PLAMS for AMS2023?¶
The ASE Calculator for AMS class for running any AMS engine with ASE (see: AMSCalculator: ASE geometry optimizer with AMS forces)
Classes for calculating reduction and oxidation potentials with ADF and optionally COSMO-RS
The ADFCOSMORSCompoundJob class for running jobs equivalent to “Task COSMO-RS Compound” in the AMS GUI. Such a job generates a .coskf file for use with COSMO-RS.
The calculation of the vibronic density of states has been added to PLAMS.
Classes for running and restarting molecular dynamics (MD) jobs with AMS
A class for generating and analyzing conformers
Quick jobs, like for example the
preoptimize()function let you quickly optimize a Molecule
Packmol interface for generating liquid and gas mixtures, solid-liquid interfaces, and microsolvation spheres
File format conversion tools for converting VASP, Gaussian, or Quantum ESPRESSO output to ams.rkf and engine.rkf files that can be opened with the AMS GUI
Plotting tools for plotting a molecule or ASE Atoms inside a Jupyter notebook
AMSResults: get_homo_energies(), get_lumo_energies, get_smallest_homo_lumo_gap()
Molecule: guess_atomic_charges(), set_density(), get_unique_bonds(), get_unique_angles()
Many new Examples