Particle Mesh Ewald is being implemented (still not working yet)

[molby/Molby.git] / MolLib / MD / MDSurface.c

diff --git a/MolLib/MD/MDSurface.c b/MolLib/MD/MDSurface.c
index 375efbd..4b70183 100644 (file)
--- a/MolLib/MD/MDSurface.c
+++ b/MolLib/MD/MDSurface.c
@@ -1501,7 +1501,7 @@ calc_surface_force(MDArena *arena)
                int i;
                for (i = 0; i < arena->mol->natoms; i++) {
                        Vector *fp = &arena->forces[kSurfaceIndex * arena->mol->natoms + i];
-                       fprintf(arena->debug_result, "surface of atom %d: area=%f, pot=%f, {%f %f %f}\n", i+1, arena->sp_arena->atom_area[i], arena->sp_arena->atom_area[i]*arena->sp_arena->atom_pot[i], fp->x, fp->y, fp->z);
+                       fprintf(arena->debug_result, "surface of atom %d: area=%f, pot=%f, {%f %f %f}\n", i+1, arena->sp_arena->atom_area[i], arena->sp_arena->atom_area[i]*arena->sp_arena->atom_pot[i], fp->x * INTERNAL2KCAL, fp->y * INTERNAL2KCAL, fp->z * INTERNAL2KCAL);
                }
        }
 #endif