Merge pull request #68 from open2c/henrik-dahl-pinholt-spherical-well…

…-depth Fixed sign discrepancy in spherical_well
open2c · Aug 21, 2023 · bd67395 · bd67395
2 parents 8052c59 + c077253
commit bd67395
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/polychrom/forces.py b/polychrom/forces.py
@@ -850,7 +850,7 @@ def spherical_well(sim_object, particles, r, center=[0, 0, 0], width=1, depth=1,
     """
 
     force = openmm.CustomExternalForce(
-        "step(1+d) * step(1-d) * SPHWELLdepth * (1 + cos(3.1415926536*d)) / 2;"
+        "-step(1+d) * step(1-d) * SPHWELLdepth * (1 + cos(3.1415926536*d)) / 2;"
         "d = (sqrt((x-SPHWELLx)^2 + (y-SPHWELLy)^2 + (z-SPHWELLz)^2) - SPHWELLradius) / SPHWELLwidth"
     )