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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1264 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-12-18 16:42:57 +00:00
parent 6da2066d46
commit 75fefd8e37
2 changed files with 12 additions and 0 deletions
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11
src/fix_langevin.cpp
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@ -197,3 +197,14 @@ void FixLangevin::reset_target(double t_new)
{ {
t_start = t_stop = t_new; t_start = t_stop = t_new;
} }
/* ---------------------------------------------------------------------- */
void FixLangevin::reset_dt()
{
for (int i = 1; i <= atom->ntypes; i++) {
gfactor2[i] = sqrt(atom->mass[i]) *
sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v;
gfactor2[i] *= 1.0/sqrt(ratio[i]);
}
}

1
src/fix_langevin.h
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@ -28,6 +28,7 @@ class FixLangevin : public Fix {
void post_force(int); void post_force(int);
void post_force_respa(int, int, int); void post_force_respa(int, int, int);
void reset_target(double); void reset_target(double);
void reset_dt();
private: private:
double t_start,t_stop,t_period; double t_start,t_stop,t_period;