What does this code do
- The code enables simulations of ions confined between nanoparticles (NPs) or other material surfaces
- Length of confinement is of the order of nanometers
- Materials represent nanoparticles (NPs) or biomacromolecules
- NP surfaces are treated as planar walls due to the large size difference between ions and NPs
- Users can extract the ionic structure (density profile) for a wide variety of ionic and environmental parameters
- Unpolarized surfaces are assumed and standard molecular dynamics is used to propagrate the dynamics of ions
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Copy or git clone nanoconfinement-md project in to a directory.
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Go to nanoconfinement-md/src directory (cd nanoconfinement-md/src/)
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Execute the following command to make the code. This will create and install the executable (md_simulation_confined_ions) into home directory (that is, in nanoconfinement-md/). It will also create necessary output files folder. Some libraries are needed to compile the code (openmpi, boost).
- make install
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Change directory to the place where the executable is (cd ../). You want to end up in the nanoconfinement-md/ directory.
For further details please refer to the documentation