The objective of this project is to simulate a coarse-grained protein in multiple types of solvents. We will do this by using LAMMPS to establish the interactions between different types of particles ...

The input file is a CSV file, to be formatted identically to the given params.csv file. t_low and t_high represent the boundaries for the temperature range, in K. Pressure represents the desired ...

LAMMPS is one of the most widely used tools for running simulations for research in molecular dynamics. While the tool itself is fairly easy to use, more often than not you’ll need to customize it to ...

Molecular descriptors characterize the biological, physical, and chemical properties of molecules and have long been used for understanding molecular interactions and facilitating materials design.

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