diff --git a/examples/USER/pimd/prot-hairpin/in.scp b/examples/USER/pimd/prot-hairpin/in.scp index 70816bf4a4..220d29dc51 100644 --- a/examples/USER/pimd/prot-hairpin/in.scp +++ b/examples/USER/pimd/prot-hairpin/in.scp @@ -17,7 +17,7 @@ read_data system.data #read_restart restart/system_${ibead}.rest1 special_bonds charmm -fix 1 all quantum method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0 +fix 1 all pimd method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0 thermo 10 thermo_style custom step temp pe etotal