From 4ed7ea94108bdf35031d798904aeb4a28b493658 Mon Sep 17 00:00:00 2001 From: Daniel Bauer Date: Sat, 16 Jun 2018 15:29:44 +0200 Subject: [PATCH] asd --- adaptive_umbrella.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/adaptive_umbrella.py b/adaptive_umbrella.py index e877933..5e852bf 100755 --- a/adaptive_umbrella.py +++ b/adaptive_umbrella.py @@ -155,6 +155,7 @@ class UmbrellaRunner(): new_frames = self._get_new_frames(self.pmf, root_frames) self.num_iterations = 0 + self.E = self.E_min # outer main loop: increase E and calculate PMF until E > E_max while True: @@ -165,7 +166,6 @@ class UmbrellaRunner(): print("Max iterations reached ({})".format(self.max_iterations)) return - self.E = self.E_min print("~~~~~~~~~~~~~~~ Iteration {}/{} ~~~~~~~~~~~~~~~~".format(self.num_iterations, self.max_iterations)) lambdas = dict([(self._get_lambdas_for_index(x), self._get_lambdas_for_index(y)) for x,y in new_frames.items()])