Loading examples/USER/pimd/prot-hairpin/in.scp +1 −1 Original line number Diff line number Diff line Loading @@ -17,7 +17,7 @@ read_data system.data #read_restart restart/system_${ibead}.rest1 special_bonds charmm fix 1 all quantum method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0 fix 1 all pimd method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0 thermo 10 thermo_style custom step temp pe etotal Loading Loading
examples/USER/pimd/prot-hairpin/in.scp +1 −1 Original line number Diff line number Diff line Loading @@ -17,7 +17,7 @@ read_data system.data #read_restart restart/system_${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 Loading
