From 98703b7fd73c652aef7374ba63890454ff8c70d5 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 19 Apr 2013 08:37:46 +0200
Subject: [PATCH] Fixed lammps units
(From Paolo Raiteri)
---
patches/lammps-6Apr13/fix_plumed.cpp | 6 +++---
1 file changed, 3 insertions(+), 3 deletions(-)
diff --git a/patches/lammps-6Apr13/fix_plumed.cpp b/patches/lammps-6Apr13/fix_plumed.cpp
index fb96fed44..926534f3b 100644
--- a/patches/lammps-6Apr13/fix_plumed.cpp
+++ b/patches/lammps-6Apr13/fix_plumed.cpp
@@ -45,10 +45,10 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
lengthUnits=0.1;
timeUnits=0.001;
} else if (force->boltz == 8.617343e-5){
-// LAMMPS units metal :: eV; angstrom; fs
+// LAMMPS units metal :: eV; angstrom; ps
energyUnits=96.48530749925792;
lengthUnits=0.1;
- timeUnits=0.001;
+ timeUnits=1.0;
} else if (force->boltz == 1.3806504e-23){
// LAMMPS units si :: Joule, m; s
energyUnits=0.001;
@@ -63,7 +63,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
// LAMMPS units electron :: Hartree, bohr, fs
energyUnits=2625.5257;
lengthUnits=0.052917725;
- timeUnits=1.e-12;
+ timeUnits=0.001;
} else error->all(FLERR,"Odd LAMMPS units, plumed cannot work with that");
p->cmd("setMDEnergyUnits",&energyUnits);
p->cmd("setMDLengthUnits",&lengthUnits);
--
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