TY - JOUR
T1 - Scymol
T2 - A python-based software package for initializing and running molecular dynamics simulations using LAMMPS
AU - Assaf, Eli I.
AU - Maalouf, Elsa
AU - Liu, Xueyan
AU - Lin, Peng
AU - Erkens, Sandra
PY - 2025
Y1 - 2025
N2 - 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.
AB - 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.
KW - Computational Chemistry
KW - Graphical User Interface
KW - High Throughput
KW - LAMMPS
KW - Molecular Dynamics Simulations
KW - Software Package
UR - http://www.scopus.com/inward/record.url?scp=85214871875&partnerID=8YFLogxK
U2 - 10.1016/j.softx.2025.102044
DO - 10.1016/j.softx.2025.102044
M3 - Article
AN - SCOPUS:85214871875
SN - 2352-7110
VL - 29
JO - SoftwareX
JF - SoftwareX
M1 - 102044
ER -