This is the LAMMPS software package (29Oct2020 version) that includes a custom pair_style bornsolv that has been applied in the following work:
- Brown, J. R.; Seo, Y.; Hall, L. M. Physical Review Letters 2018, 120, 127801. [link]
- Seo, Y.; Shen, K.-H.; Brown, J. R.; Hall, L. M. Journal of the American Chemical Society 2019, 141, 18455–18466. [link]
- Shen, K.-H.; Hall, L. M. Macromolecules 2020, 53, 3655–3668. [link]
- Shen, K.-H.; Hall, L. M. Macromolecules 2020, 53, 10086–10096. [link]
To use the potential, either clone the repository and compile it like regular LAMMPS (yet the LAMMPS version here might not be the latest), or copy the pair_bornsolv.cpp/.h files at pair_bornsolv_files to your own LAMMPS src directory and recompile it.
Note that if you are using LAMMPS version 11Aug17 or older, please build your LAMMPS with the files at pair_bornsolv_files/11Aug17orOlder.
pair_style style args
- style = bornsolv
- args = list of arguments for a particular style
bornsolv args = cutoff
cutoff = global cutoff for Lennard Jones interactions (distance units)
pair_style bornsolv 5.0
pair_coeff 1 3* 4.0 1.0
pair_coeff 3* 3* 2.0 1.0
More example LAMMPS input scripts can be found here
The bornsolv style compute the 1/r^4 Born solvation potential, given by
is the cutoff.
The following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data or read_restart commands, or by mixing as described below:
(energy units)
(distance units)
- LJ cutoff (distance units)
Note that is defined in the LJ formula as the zero-crossing distance for the potential, not as the energy minimum at
.
The last coefficient is optional. If not specified, the global LJ cutoff specified in the pair_style command are used.