PDFT - An accessible density embedding code
Victor H. Chavez
Introduction
Welcome to the website for the 2019-2020 MolSSI Software Fellow Projects.
All MolSSI Software Fellows who were funded by the institute July 2019 - June 2020 were invited to contribute posters on their software projects. We hope you enjoy reading about all of the great work these students and post docs are doing as much as we've enjoyed working with them this past year.
Software Fellow Posters
Simple interoperability via a general representation of molecular wavefunctions
Sebastian J. R. Lee
Background and Motivation
Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids using kALDo
Giuseppe Barbalinardo
kALDo is a versatile and scalable open-source software to compute phonon transport in crystalline and amorphous solids. It features real space QHGK calcul...
Tinker GPU: GPU-Accelerated MD Simulation Software for Advanced Force Fields and Enhanced Sampling
Zhi Wang
Introduction Advanced potential energy surfaces and models are being applied to an ever-expanding array of problems in structural biology, drug design and ch...
ATESA: an Automated Aimless Shooting Workflow
Tucker Burgin
Introduction