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The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations with Dreiding or PCFF force field energy terms.
Works for non-orthogonal systems as well.
How to use the tool:
- Upload a file in one of the formats supported by OpenBabel
- If the simulation box dimensions are not specified in the file, provide the cell parameters in Angstrom
- Choose a force field
- Provide a bondscale to calculate distance between atoms
- Click Create Data File
- To save the data file, click Download. The browser will open a new tab from where the file can be downloaded. (Please make sure that you have the pop-up blocker disabled for nanoHUB.org)
Cite this work
Researchers should cite this work as follows:
- molecular dynamics