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Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient: simulation files

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Version 2 2024-02-04, 01:28
Version 1 2023-09-28, 01:20
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posted on 2024-02-04, 01:28 authored by David HuangDavid Huang

Moltemplate input scripts for creating the initial simulation configurations and sample LAMMPS input scripts for running each type of molecular dynamics simulation in the study "Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient"

Version 2 corrects minor errors in comments in lj-2d-nemd-dc-dp.in and lj-2d-nemd-dp.in describing setting the solute mole fraction in the low and high reservoirs. These changes do not affect any of the commands in the input scripts.

Funding

Australian Research Council Discovery Projects (DP210102155)

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