examples:potentials:pair:2
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Examples : Pair Potentials
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 global 1 epsilon 0.10 0.00 1.00 type lj cutoff 6.0 epsilon! sigma 2.50 1.00 4.00 type lj cutoff 6.0 epsilon! sigma 2.50 1.00 4.00 type lj cutoff 6.0 epsilon! sigma 2.50 1.00 4.00
The first parameter of each lj-potential (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:
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/2.1376574323.txt.gz ยท Last modified: 2013/08/15 15:45 by daniel