ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

import changes to various fixes by aidan to include virial contributions

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

7
src/fix_wall_harmonic.cpp
View File

@ -34,6 +34,7 @@ FixWallHarmonic::FixWallHarmonic(LAMMPS *lmp, int narg, char **arg) :
void FixWallHarmonic::wall_particle(int m, int which, double coord)
{
double delta,dr,fwall;
double vn;
double **x = atom->x;
double **f = atom->f;
@ -60,6 +61,12 @@ void FixWallHarmonic::wall_particle(int m, int which, double coord)
f[i][dim] -= fwall;
ewall[0] += epsilon[m]*dr*dr;
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");