examples:potentials:stiweb:3
Examples : Stillinger-Weber Potentials
Warning: This is an example potential. Please do NOT use it for any real simulations!
This is a Stillinger-Weber potential that can be used in potfit.
- Example_StiWeb_3
#F 0 13 #T STIWEB #I 0 0 0 0 0 0 0 0 0 0 0 0 0 #E type stiweb_2 cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 p 1.00 -10.00 10.00 q 1.00 -10.00 10.00 delta 1.00 -10.00 10.00 a_1 1.00 -10.00 10.00 type stiweb_2 cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 p 1.00 -10.00 10.00 q 1.00 -10.00 10.00 delta 1.00 -10.00 10.00 a_1 1.00 -10.00 10.00 type stiweb_2 cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 p 1.00 -10.00 10.00 q 1.00 -10.00 10.00 delta 1.00 -10.00 10.00 a_1 1.00 -10.00 10.00 type stiweb_2 cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 p 1.00 -10.00 10.00 q 1.00 -10.00 10.00 delta 1.00 -10.00 10.00 a_1 1.00 -10.00 10.00 type stiweb_2 cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 p 1.00 -10.00 10.00 q 1.00 -10.00 10.00 delta 1.00 -10.00 10.00 a_1 1.00 -10.00 10.00 type stiweb_2 cutoff 6.0 A 1.00 -10.00 10.00 B 1.00 -10.00 10.00 p 1.00 -10.00 10.00 q 1.00 -10.00 10.00 delta 1.00 -10.00 10.00 a_1 1.00 -10.00 10.00 type stiweb_3 cutoff 6.0 gamma 1.00 -10.00 10.00 a_2 1.00 -10.00 10.00 type stiweb_3 cutoff 6.0 gamma 1.00 -10.00 10.00 a_2 1.00 -10.00 10.00 type stiweb_3 cutoff 6.0 gamma 1.00 -10.00 10.00 a_2 1.00 -10.00 10.00 type stiweb_3 cutoff 6.0 gamma 1.00 -10.00 10.00 a_2 1.00 -10.00 10.00 type stiweb_3 cutoff 6.0 gamma 1.00 -10.00 10.00 a_2 1.00 -10.00 10.00 type stiweb_3 cutoff 6.0 gamma 1.00 -10.00 10.00 a_2 1.00 -10.00 10.00 type stiweb_lambda cutoff 6.0 lambda_000 2 0 3 lambda_001 2 0 3 lambda_002 2 0 3 lambda_011 2 0 3 lambda_012 2 0 3 lambda_022 2 0 3 lambda_100 2 0 3 lambda_101 2 0 3 lambda_102 2 0 3 lambda_111 2 0 3 lambda_112 2 0 3 lambda_122 2 0 3 lambda_200 2 0 3 lambda_201 2 0 3 lambda_202 2 0 3 lambda_211 2 0 3 lambda_212 2 0 3 lambda_222 2 0 3
Please note that there is only a single stiweb_lambda potential which contains
all required lambda parameters. The number of parameters for the stiweb_lambda potential
depends on the total number of atom types.
makeapot
The example potential can be generated with the following makeapot command:
makeapot -n 3 -i stiweb
examples/potentials/stiweb/3.txt ยท Last modified: 2018/01/10 17:39 by daniel