Interface Pinning (IP)A versatile method for computing the solidliquid Gibbs freeenergy differences and constructing phase diagrams.
First papers on the IP method: Direct calculation of the solidliquid Gibbs free energy difference in a single equilibrium simulation
Computing Gibbs free energy differences by interface pinning
Papers using and/or extending the method Extensions of the interfacial pinning method and application to hard core systems
Computing the crystal growth rate by the interface pinning method
Implementation: LAMMPSAdd the collective density field to LAMMPS1: Download and unpack the LAMMPS source code from lammps.sandia.gov. 2: Place fix_rhoKUmbrella.h and fix_rhoKUmbrella.cpp into the ./src/ folder. 3: Build and install LAMMPS as described on lammps.sandia.gov. Usage: where U=0.5*kappa*(rho_kanchorpoint)^2 and k_i = (2 pi / L_i) * n_i . Example: the LennardJones modelInput file example: lmp.in
Harmonic rho_kfield: Add rho_k to output: f_umbrella = energy of harmonic rho_k field
Other implementations
