diff --git a/examples/path-integrals/in.lmp b/examples/path-integrals/in.lmp new file mode 100644 index 00000000..aec8ba1b --- /dev/null +++ b/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 +