PyFrag 2019-Automating the exploration and analysis of reaction mechanisms.

ABSTRACT: We present a substantial update to the PyFrag 2008 program, which was originally designed to perform a fragment-based activation strain analysis along a provided potential energy surface. The original PyFrag 2008 workflow facilitated the characterization of reaction mechanisms in terms of the intrinsic properties, such as strain and interaction, of the reactants. The new PyFrag 2019 program has automated and reduced the time-consuming and laborious task of setting up, running, analyzing, and visualizing computational data from reaction mechanism studies to a single job. PyFrag 2019 resolves three main challenges associated with the automated computational exploration of reaction mechanisms: it (1) computes the reaction path by carrying out multiple parallel calculations using initial coord

SUBMITTER: Sun X 

PROVIDER: S-EPMC6771738 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature