examples:potentials:pair:2
Examples : Pair Potentials
Warning: This is an example potential. Please do NOT use it for any real simulations!
This is a simple pair potential that can be used in potfit. The analytic function used is a Lennard-Jones.
It makes use of the global parameters feature.
- Example_Pair_2
#F 0 3 #T PAIR #I 0 0 0 #E # This is the definition of 1 global parameter called epsilon global 1 epsilon 0.10 0.00 1.00 type lj cutoff 6.0 # Use the global parameter epsilon epsilon! sigma 2.50 1.00 4.00 type lj cutoff 6.0 # Use the global parameter epsilon epsilon! sigma 2.50 1.00 4.00 type lj cutoff 6.0 epsilon 0.10 0.00 1.00 sigma 2.50 1.00 4.00
The first parameter of the first two lj-potentials (epsilon!) will be replaced with the epsilon parameter of the global section. This can be used to share parameters amongst several potentials.
makeapot
The example potential can be generated with the following makeapot command:
Hint: Global parameters are not supported by makeapot. They have to be introduced manually in the potential file. The plain potential file can be generated with
makeapot -n 2 -i pair -f 3*lj
examples/potentials/pair/2.txt ยท Last modified: 2018/01/10 17:35 by daniel