Loading examples/USER/pimd/para-h2/in.scp +1 −1 Original line number Diff line number Diff line Loading @@ -20,7 +20,7 @@ thermo ${out_freq} velocity all create 1.0 1985 rot yes dist gaussian fix 1 all quantum method nmpimd fmass 1.0 temp 25.0 nhc 4 fix 1 all pimd method nmpimd fmass 1.0 temp 25.0 nhc 4 dump dcd all dcd ${out_freq} dcd/${job_name}_${ibead}.dcd Loading Loading
examples/USER/pimd/para-h2/in.scp +1 −1 Original line number Diff line number Diff line Loading @@ -20,7 +20,7 @@ thermo ${out_freq} velocity all create 1.0 1985 rot yes dist gaussian fix 1 all quantum method nmpimd fmass 1.0 temp 25.0 nhc 4 fix 1 all pimd method nmpimd fmass 1.0 temp 25.0 nhc 4 dump dcd all dcd ${out_freq} dcd/${job_name}_${ibead}.dcd Loading
