diff --git a/patches/lammps-6Apr13/fix_plumed.cpp b/patches/lammps-6Apr13/fix_plumed.cpp index fb96fed4473776bcd6267cf7c596b6b624a41b50..926534f3b7be962206cd698d5688729ff049560f 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);