simplify class names in pair style python examples. add SPC/E water example

2017-05-17 07:48:15 -04:00
parent 7caf6cf459
commit 96f0a82aa5
4 changed files with 70 additions and 3 deletions
--- a/examples/python/in.pair_python_spce
+++ b/examples/python/in.pair_python_spce
@ -0,0 +1,28 @@
+units		real	
+atom_style	full
+
+read_data	data.spce
+
+pair_style	hybrid/overlay python 12.0 coul/long 12.0
+kspace_style	pppm 1.0e-6
+
+pair_coeff	* * coul/long
+pair_coeff	* * python potentials.LJCutSPCE OW NULL
+
+bond_style	harmonic
+angle_style	harmonic
+dihedral_style	none
+improper_style	none
+
+bond_coeff	1 1000.00 1.000
+angle_coeff	1 100.0 109.47
+
+special_bonds   lj/coul 0.0 0.0 1.0
+
+neighbor        2.0 bin
+
+fix		1 all shake 0.0001 20 0 b 1 a 1
+fix		2 all nvt temp 300.0 300.0 100.0
+
+thermo 10
+run 100