Scymol
A python-based software package for initializing and running molecular dynamics simulations using LAMMPS
Eli I. Assaf (TU Delft - Pavement Engineering)
Elsa Maalouf (American University of Beirut)
X. Liu (TU Delft - Pavement Engineering)
Peng Lin (TU Delft - Pavement Engineering)
Sandra Erkens (TU Delft - Pavement Engineering)
More Info
expand_more
Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.
Abstract
Scymol is a Python-based software package specifically designed to facilitate the setup and execution of molecular simulations in LAMMPS. It comes equipped with a user-friendly interface, which simplifies the process of initializing molecular systems and defining simulation parameters. Moreover, the software generates and executes LAMMPS simulation sequences, enabling researchers to establish comprehensive simulation schemes, such as heating or deformation cycles, in a single run. Through its successful application in diverse research projects and its modular design, Scymol demonstrates considerable promise as an indispensable tool for researchers aiming to carry out molecular dynamics simulations without sacrificing complexity or high-throughput capabilities in their methodologies.
help_outline