diff --git a/examples/USER/temper_npt/in.temper_npt b/examples/USER/temper_npt/in.temper_npt new file mode 100644 index 0000000000..81f818b66d --- /dev/null +++ b/examples/USER/temper_npt/in.temper_npt @@ -0,0 +1,29 @@ +# Solvated 5-mer peptide +# Demonstrating temper/npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +run 500 +temper/npt 2000 100 ${temper_T} myfix 0 58728 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +group peptide type <= 12