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examples_potentials_pair_5 [2013/08/15 16:03] danielexamples_potentials_pair_5 [2013/08/19 15:52] – change highlighting daniel
Line 1: Line 1:
 ~~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//
Line 7: Line 14:
 It makes use of the **fixing parameters** feature. It makes use of the **fixing parameters** feature.
  
-<code Example_Pair_5>+<code potfit Example_Pair_5>
 #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   2.50    1.00    4.00 sigma   2.50    1.00    4.00
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   2.50    1.00    4.00 sigma   2.50    1.00    4.00
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   2.50    1.00    4.00 sigma   2.50    1.00    4.00
Line 38: Line 48:
 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>The parameters have to be fixed manually in the potential file!</WRAP>+<wrap round tip 440px center> 
 +//**Hint:**// 
 +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.txt · Last modified: 2018/01/10 17:36 by daniel