diff --git a/examples/USER/pinning/readme.md b/examples/USER/pinning/readme.md index c7d5d792c324f33b97a25c99afc89a891d336a37..6e53e62d2ff6a7e8bf521ee0eb4f6954a7d030b5 100644 --- a/examples/USER/pinning/readme.md +++ b/examples/USER/pinning/readme.md @@ -1,3 +1,5 @@ +# The Interface Pinning method for studying solid-liquid transitions + This example demonstrate using a bias potential that can be used to study solid-liquid transitions with the interface pinning method. This is done by adding a harmonic potential to the Hamiltonian that bias the system towards two-phase configurations. @@ -13,7 +15,7 @@ For future reference we note that the structure factor S(k) is given by the vari S(k)=|rho_k|^2. -## Reference +### Reference It is recommended to get familiar with the interface pinning method by reading: @@ -23,7 +25,7 @@ A detailed bibliography is provided at <http://urp.dk/interface_pinning.htm> -## Use of rhok fix +### Use of rhok fix For this example we will be using the rhok fix. @@ -36,9 +38,9 @@ The elements of the wave-vector k is given by the nx, ny and nz input: We will use a k vector that correspond to a Bragg peak. -# The Interface Pinning method for studying melting transitions of the Lennard-Jones (LJ) system +## Example: the Lennard-Jones (LJ) model -We will use the interface pinning method to study melting of the LJ system +We will use the interface pinning method to study melting of the LJ model at temperature 0.8 and pressure 2.185. This is a coexistence state-point, and the method can be used to show this. The present directory contains the input files that we will use: @@ -61,7 +63,7 @@ The reference [J. Chem. Phys. 139, 104102 (2013)] gives details on using the met and the reference [J. Chem. Phys. 142, 044104 (2015)] show how the crystal growth rate can be computed from fluctuations. That method have been experienced to be most effective in the slightly super-heated regime above the melting temperature. -# Contact +## Contact Ulf R. Pedersen http://www.urp.dk