Example T ajec o y Da a and Jupy e No ebooks Showing How o Compu eVa ious P ope ies wi h STACIEGözdenu To aman† and Toon Ve s aelen✶¶† Soe e Labo a o y, Ghen Uni e si y, Technologiepa k-Zwijnaa de 46, 9052 Ghen , Belgium¶ Cen e o Molecula Modeling (CMM), Ghen Uni e si y, Technologiepa k-Zwijnaa de 46, B-9052,Ghen , Belgium✶E-mail: [email p o ec ed]UsageTo un he example no ebooks, you need o:1.Ins all STACIE and Jupy e Labpip ins all s acie jupy e lab
2.Download and unpack he a chi e wi h no ebooks and ajec o y da a.unzip examples.zip
3.Finally, you should be able o s a Jupy e Lab and un he no ebooks.jupy e lab
O e iew o included ilesSome Jupy e no ebooks gene a e da a and hen analyze i , while o he s di ec ly analyze exis ing da a.Examples ha do no need exis ing ajec o y da a:•minimal.py: Minimal example o how o use STACIE, wi h de ailed desc ip ion o ou pu s.•e o _mean.py: Unce ain y o he mean o ime-co ela ed da a•applicabili y.py: Applicabili y o he Lo en z model•su ace_di usion.py: Di usion o an a gon a om on a su aceExamples ha analyze exis ing ajec o y da a:•lj_shea _ iscosi y.py: Shea iscosi y o a Lenna d-Jones luid•lj_bulk_ iscosi y.py: Bulk iscosi y o a Lenna d-Jones luid•lj_ he mal_conduc i i y.py: The mal conduc i i y o a Lenna d-Jones luid•mol en_sal .py: Ionic elec ical conduc i i y o a mol en sal sys emThis second se o no ebooks use MD da a om he ollowing sou ces:•lammps_lj3d: LAMMPS simula ions o Lenna d-Jones 3D sys ems•openmm_sal : OpenMM simula ions o mol en sal sys ems
