From 6d4200ec4546bfc22b034dda870bdf29d0f23917 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 26 Nov 2014 16:05:29 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12800 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/pimd/prot-hairpin/in.scp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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