Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning.

ABSTRACT: Computational modeling of atmospheric molecular clusters requires a comprehensive understanding of their complex configurational spaces, interaction patterns, stabilities against fragmentation, and even dynamic behaviors. To address these needs, we introduce the Jammy Key framework, a collection of automated scripts that facilitate and streamline molecular cluster modeling workflows. Jammy Key handles file manipulations between varieties of integrated third-party programs. The framework is divided into three main functionalities: (1) Jammy Key for configurational sampling (JKCS) to perform systematic configurational sampling of molecular clusters, (2) Jammy Key for quantum chemistry (JKQC) to analyze commonly used quantum chemistry output files and facilitate database construction, handlin

SUBMITTER: Kubecka J 

PROVIDER: S-EPMC10688175 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature