diff --git a/src/somd2/config/_config.py b/src/somd2/config/_config.py index 7082c9b..6626168 100644 --- a/src/somd2/config/_config.py +++ b/src/somd2/config/_config.py @@ -1030,7 +1030,7 @@ def lambda_schedule(self, lambda_schedule): ) self._lambda_schedule.set_equation( stage="restraints_off", - lever="restraint", + lever="morse_soft", equation=1 - self._lambda_schedule.lam(), ) self._lambda_schedule.set_equation( @@ -1077,7 +1077,12 @@ def lambda_schedule(self, lambda_schedule): ) self._lambda_schedule.set_equation( stage="potential_swap", - lever="restraint", + lever="morse_hard", + equation=1 - self._lambda_schedule.lam(), + ) + self._lambda_schedule.set_equation( + stage="potential_swap", + lever="morse_soft", equation=0 + self._lambda_schedule.lam(), ) self._lambda_schedule.set_equation( @@ -1116,9 +1121,11 @@ def lambda_schedule(self, lambda_schedule): ) self._lambda_schedule.set_equation( - stage="morph", lever="restraint", equation=0 + stage="morph", lever="morse_hard", equation=0 + ) + self._lambda_schedule.set_equation( + stage="morph", lever="morse_soft", equation=0 ) - self._lambda_schedule.set_equation( stage="morph", lever="bond_k", @@ -1153,9 +1160,11 @@ def lambda_schedule(self, lambda_schedule): elif lambda_schedule == "reverse_ring_break_morph": self._lambda_schedule = _LambdaSchedule.standard_morph() self._lambda_schedule.set_equation( - stage="morph", lever="restraint", equation=0 + stage="morph", lever="morse_hard", equation=0 + ) + self._lambda_schedule.set_equation( + stage="morph", lever="morse_soft", equation=0 ) - self._lambda_schedule.set_equation( stage="morph", lever="bond_k", @@ -1192,9 +1201,12 @@ def lambda_schedule(self, lambda_schedule): ) self._lambda_schedule.set_equation( stage="bonded_perturb", - lever="restraint", + lever="morse_soft", equation=0 + self._lambda_schedule.lam(), ) + self._lambda_schedule.set_equation( + stage="bonded_perturb", lever="morse_hard", equation=0 + ) self._lambda_schedule.set_equation( stage="bonded_perturb", lever="bond_k", @@ -1239,7 +1251,12 @@ def lambda_schedule(self, lambda_schedule): ) self._lambda_schedule.set_equation( stage="potential_swap", - lever="restraint", + lever="morse_hard", + equation=0 + self._lambda_schedule.lam(), + ) + self._lambda_schedule.set_equation( + stage="potential_swap", + lever="morse_soft", equation=1 - self._lambda_schedule.lam(), ) self._lambda_schedule.set_equation(