oops!

examples/path-integrals/in.lmp

@@ -0,0 +1,33 @@
+units		electron
+atom_style	full
+
+#pair_style	lj/cut/coul/long 17.01
+pair_style      lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007
+#bond_style      harmonic
+bond_style      class2 
+angle_style     harmonic
+#kspace_style	pppm 0.0001
+kspace_style	pppm/tip4p 0.0001
+
+read_data	water_32_data.lmp
+pair_coeff  * * 0 0
+pair_coeff  1  1  0.000295147 5.96946
+
+neighbor	2.0 bin
+
+timestep	0.00025
+
+#velocity all create 298.0 2345187
+
+#thermo_style	multi
+#thermo		1
+
+#fix		1 all nvt temp 298.0 298.0 30.0 tchain 1
+#fix 1 all nve
+fix 1 all ipi h2o-lammps 32342 unix
+
+
+#dump		1 all xyz 25 dump.xyz
+
+run		100000000
+