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 invariant potentials feature.
#F 0 3 #T PAIR #I 1 0 0 #E # This potential is invariant, it will not be optimized type lj cutoff 6.0 epsilon 0.10 0.00 1.00 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 type lj cutoff 6.0 epsilon 0.10 0.00 1.00 sigma 2.50 1.00 4.00
The invariant potentials feature is the equivalent of the fixing a parameter, except it applies
to an entire potential. In the example the first lj-potential will not be optimized. This
is indicated in the
#I header line. Each item therein corresponds to a potential. Setting
the value to 1 disables the optimization.
The example potential can be generated with the following
Invariant potentials have to be set up manually in the potential file!
makeapot -n 2 -i pair -f 3*lj