exercises:2019_uzh_acpc2:ex01
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exercises:2019_uzh_acpc2:ex01 [2019/04/09 09:12] – created jglan | exercises:2019_uzh_acpc2:ex01 [2019/05/02 07:34] – jglan | ||
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radial distribution function $g(r)$ | radial distribution function $g(r)$ | ||
- | You are expected to hand in the respective plots by email, ONLY PDF format. | + | You are expected to hand in the short report |
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====== Background ====== | ====== Background ====== | ||
- | You are expected to carry out an MD simulation of Lennard-Jones fluid containing mono-atomic | + | You are expected to carry out an MD simulation of Lennard-Jones |
- | particles. The potential energy expression used is | + | particles. The [[https:// |
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distance between atoms i and j. | distance between atoms i and j. | ||
- | [[https:// | + | [[https:// |
function, (or pair correlation function) $g(r)$ in a system of particles (atoms, molecules, colloids, | function, (or pair correlation function) $g(r)$ in a system of particles (atoms, molecules, colloids, | ||
etc.), describes how density varies as a function of distance from a reference particle. | etc.), describes how density varies as a function of distance from a reference particle. | ||
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< | < | ||
- | $ cp2k.sopt -i argon.inp -o argon.out | + | $ cp2k.popt -i argon.inp -o argon.out |
</ | </ | ||
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TIMECON 1000 | TIMECON 1000 | ||
&END NOSE | &END NOSE | ||
+ | &END THERMOSTAT | ||
& | & | ||
exercises/2019_uzh_acpc2/ex01.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1