diff --git a/adaptiveumbrella/wham2d.py b/adaptiveumbrella/wham2d.py index 7b2dda5..8afe2d8 100644 --- a/adaptiveumbrella/wham2d.py +++ b/adaptiveumbrella/wham2d.py @@ -58,11 +58,11 @@ class WHAM2DRunner(UmbrellaRunner): ]) borders = borders.flatten() - # increase borders by 1 lambda step from minimal dimensions - borders[0] -= self.cvs[0][2] - borders[1] -= self.cvs[1][2] - borders[2] += self.cvs[0][2] - borders[3] += self.cvs[1][2] + # increase borders by 2 lambda step from minimal dimensions + borders[0] -= 2*self.cvs[0][2] + borders[1] -= 2*self.cvs[1][2] + borders[2] += 2*self.cvs[0][2] + borders[3] += 2*self.cvs[1][2] return borders def run_wham2d(self, metafile_path, output_path):