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examples_potentials_pair_2 [2013/08/15 15:45] – created 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
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 ~~NOTOC~~ ~~NOTOC~~
 ====== Examples : Pair Potentials ====== ====== Examples : Pair Potentials ======
 +
 +----
 +
 +<wrap round important 560px center>
 +//**Warning:**//
 +This is an example potential. Please do NOT use it for any real simulations!
 +</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//. 
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 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
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 #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
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 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
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 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
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 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.
  
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 The example potential can be generated with the following ''makeapot'' command: The example potential can be generated with the following ''makeapot'' command:
  
-<WRAP round tip>Global parameters are not supported by makeapot. They have to be introduced manually in +<WRAP round tip> 
-the potential file. The plain potential file can be generated with</WRAP>+//**Hint:**// 
 +Global parameters are not supported by makeapot. They have to be introduced manually in 
 +the potential file. The plain potential file can be generated with 
 +</WRAP>
  
   makeapot -n 2 -i pair -f 3*lj   makeapot -n 2 -i pair -f 3*lj
examples/potentials/pair/2.1376574323.txt.gz · Last modified: 2013/08/15 15:45 by daniel