examples:potentials:pair:5
Differences
This shows you the differences between two versions of the page.
| Next revision | Previous revision | ||
| examples_potentials_pair_5 [2013/08/15 16:02] – created daniel | examples:potentials:pair:5 [2018/01/10 17:36] (current) – ↷ Page moved and renamed from examples_potentials_pair_5 to examples:potentials:pair:5 daniel | ||
|---|---|---|---|
| Line 1: | Line 1: | ||
| ~~NOTOC~~ | ~~NOTOC~~ | ||
| ====== Examples : Pair Potentials ====== | ====== Examples : Pair Potentials ====== | ||
| + | |||
| + | ---- | ||
| + | |||
| + | <wrap round important 560px center> | ||
| + | // | ||
| + | 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 // | This is a simple pair potential that can be used in // | ||
| Line 7: | Line 14: | ||
| It makes use of the **fixing parameters** feature. | It makes use of the **fixing parameters** feature. | ||
| - | < | + | < |
| #F 0 3 | #F 0 3 | ||
| #T PAIR | #T PAIR | ||
| Line 15: | Line 22: | ||
| type lj | type lj | ||
| cutoff 6.0 | cutoff 6.0 | ||
| + | # The following parameter is fixed | ||
| epsilon 0.10 0.00 0.00 | epsilon 0.10 0.00 0.00 | ||
| sigma | sigma | ||
| Line 20: | Line 28: | ||
| type lj | type lj | ||
| cutoff 6.0 | cutoff 6.0 | ||
| + | # The following parameter is fixed | ||
| epsilon 0.10 0.10 0.10 | epsilon 0.10 0.10 0.10 | ||
| sigma | sigma | ||
| Line 25: | Line 34: | ||
| type lj | type lj | ||
| cutoff 6.0 | cutoff 6.0 | ||
| + | # The following parameter is fixed | ||
| epsilon 0.10 1.00 1.00 | epsilon 0.10 1.00 1.00 | ||
| sigma | sigma | ||
| </ | </ | ||
| - | The optimization of single parameters can be disabled with this feature. | + | The optimization of single parameters can be disabled with this feature. |
| - | the optimization table and remain at the initial value. For all three lj-potentials in the above | + | 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. | 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 the same. | + | To fix a parameter, the lower and upper bound have to be equal. |
| ==== makeapot ==== | ==== makeapot ==== | ||
| Line 38: | Line 48: | ||
| The example potential can be generated with the following '' | The example potential can be generated with the following '' | ||
| - | <WRAP round tip>The parameters have to be fixed manually in the potential file!</WRAP> | + | <wrap round tip 440px center> |
| + | // | ||
| + | The parameters have to be fixed manually in the potential file! | ||
| + | </wrap> | ||
| makeapot -n 2 -i pair -f 3*lj | makeapot -n 2 -i pair -f 3*lj | ||
examples/potentials/pair/5.1376575323.txt.gz · Last modified: 2013/08/15 16:02 by daniel