Scymol
A python-based software package for initializing and running molecular dynamics simulations using LAMMPS
Eli I. Assaf (TU Delft - Civil Engineering & Geosciences)
Elsa Maalouf (American University of Beirut)
Xueyan Liu (TU Delft - Civil Engineering & Geosciences)
Peng Lin (TU Delft - Civil Engineering & Geosciences)
Sandra Erkens (TU Delft - Civil Engineering & Geosciences)
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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.
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