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import changes to various fixes by aidan to include virial contributions

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This commit is contained in:
Axel Kohlmeyer
2017-09-11 22:24:06 -04:00
parent b3547a9eca
commit e196a2b9e5
23 changed files with 193 additions and 57 deletions
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7
src/fix_wall_lj126.cpp
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@ -48,6 +48,7 @@ void FixWallLJ126::precompute(int m)
void FixWallLJ126::wall_particle(int m, int which, double coord)
{
double delta,rinv,r2inv,r6inv,fwall;
double vn;
double **x = atom->x;
double **f = atom->f;
@ -76,6 +77,12 @@ void FixWallLJ126::wall_particle(int m, int which, double coord)
f[i][dim] -= fwall;
ewall[0] += r6inv*(coeff3[m]*r6inv - coeff4[m]) - offset[m];
ewall[m+1] += fwall;
if (evflag) {
if (side < 0) vn = -fwall*delta;
else vn = fwall*delta;
v_tally(dim, i, vn);
}
}
if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");