potfit wiki

open source force-matching

User Tools

Site Tools


examples:potentials:pair:2

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision
Previous revision
examples_potentials_pair_2 [2013/08/16 14:01] – add warning danielexamples:potentials:pair:2 [2018/01/10 17:35] (current) – ↷ Page moved and renamed from examples_potentials_pair_2 to examples:potentials:pair:2 daniel
Line 4: Line 4:
 ---- ----
  
-<WRAP round important 500px center>+<wrap round important 560px center>
 //**Warning:**// //**Warning:**//
 This is an example potential. Please do NOT use it for any real simulations! This is an example potential. Please do NOT use it for any real simulations!
-</WRAP>+</wrap>
  
 This is a simple pair potential that can be used in //potfit// This is a simple pair potential that can be used in //potfit//
Line 14: Line 14:
 It makes use of the **global parameters** feature. It makes use of the **global parameters** feature.
  
-<code Example_Pair_2>+<code potfit Example_Pair_2>
 #F 0 3 #F 0 3
 #T PAIR #T PAIR
Line 20: Line 20:
 #E #E
  
 +# This is the definition of 1 global parameter called epsilon
 global 1 global 1
 epsilon 0.10    0.00    1.00 epsilon 0.10    0.00    1.00
Line 25: Line 26:
 type lj type lj
 cutoff 6.0 cutoff 6.0
 +# Use the global parameter epsilon
 epsilon! epsilon!
 sigma   2.50    1.00    4.00 sigma   2.50    1.00    4.00
Line 30: Line 32:
 type lj type lj
 cutoff 6.0 cutoff 6.0
 +# Use the global parameter epsilon
 epsilon! epsilon!
 sigma   2.50    1.00    4.00 sigma   2.50    1.00    4.00
Line 35: Line 38:
 type lj type lj
 cutoff 6.0 cutoff 6.0
-epsilon!+epsilon 0.10    0.00    1.00
 sigma   2.50    1.00    4.00 sigma   2.50    1.00    4.00
 </code> </code>
  
-The first parameter of each lj-potential (epsilon!) will be replaced with the epsilon+The first parameter of the first two lj-potentials (epsilon!) will be replaced with the epsilon
 parameter of the global section. This can be used to share parameters amongst several potentials. parameter of the global section. This can be used to share parameters amongst several potentials.
  
examples/potentials/pair/2.1376654514.txt.gz · Last modified: 2013/08/16 14:01 by daniel