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 fixing parameters feature.
#F 0 3 #T PAIR #I 0 0 0 #E type lj cutoff 6.0 # The following parameter is fixed epsilon 0.10 0.00 0.00 sigma 2.50 1.00 4.00 type lj cutoff 6.0 # The following parameter is fixed epsilon 0.10 0.10 0.10 sigma 2.50 1.00 4.00 type lj cutoff 6.0 # The following parameter is fixed epsilon 0.10 1.00 1.00 sigma 2.50 1.00 4.00
The optimization of single parameters can be disabled with this feature. The parameter will be removed from the optimization table and remain at its initial value. For all three lj-potentials in the above example the epsilon parameter will not be optimized, it will always have the fixed value of 0.1. To fix a parameter, the lower and upper bound have to be equal.
The example potential can be generated with the following makeapot command:
Hint: The parameters have to be fixed manually in the potential file!
makeapot -n 2 -i pair -f 3*lj