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Boltzmann inversion tool provides a simple and straightforward way to calculate effective potentials for coarse-grained simulations using iterative Boltzmann inversion method. In short, this method allows to determine the effective interaction between coarse-grained particles by inverting the Boltzmann distribution iteratively using the differences of potentials of mean force. The tool may be used with any simulation package.

STOCK: Boltzmann inversion tool

structure mapper and online coarse-graining kit

Target distribution:

Obtained distribution:

Potential:

r:
cutoff:
grid:
k_BT:

p, p_tgt:
ρ, p_f:
Generate potential

.+.

Smoothen

Download

.+.

Smoothen

Download

.+.

Smoothen

Download

Smoothing
range₁:
repeat:

range₂:
repeat:
Interpolation
multiply points:
range₁:
range₂:
	linear akima cubic

Choose format for potential files:

ESPResSo++ (r U F)
GROMACS (r 0 0 0 0 U F)
LAMMPS (i r U F)
ESPResSo (r F/r U)
general (r U)

Note: there is no unit conversion whatsoever, so make sure your units are consistent.

Status:

If you use this tool, please cite:
S. Bevc, C. Junghans, M. Praprotnik (2015) STOCK: Structure mapper and online coarse-graining kit for molecular simulations. Journal of Computational Chemistry, 36, 467, doi: 10.1002/jcc.23806 (Link, BibteX)