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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2190 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-10-22 15:52:45 +00:00
parent 0c0d735986
commit 467193795e
4 changed files with 41 additions and 15 deletions
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4
src/fix_npt_sphere.cpp
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@ -157,7 +157,7 @@ void FixNPTSphere::initial_integrate(int vflag)
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
// update angular momentum by 1/2 step
// update quaternion a full step via Richardson iteration
@ -206,7 +206,7 @@ void FixNPTSphere::final_integrate()
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
if (which == NOBIAS) {
for (i = 0; i < nlocal; i++) {