Hello,
I am running TPS calculations between order parameter values 2 and 55. I noticed that quite unexpectedly OPS sometimes accepts shooting trials which result in A->A or B->B paths and in turn, rejects A->B paths. Have you ever noticed something like that?
Below I go through all shooting trials and print out whether the shot was accepted, as well as the initial and final values of the OP ("SLCC") in the trial path:
import openpathsampling as paths
import numpy as np
from openpathsampling.experimental.storage import monkey_patch_all
paths = monkey_patch_all(paths)
paths.InterfaceSet.simstore = True
from openpathsampling.experimental.storage import Storage, ops_class_info, ops_schema
storage = Storage('S1r/run0.db',mode='r')
steps = [step for step in storage.steps]
cv = storage.cvs['SLCC']
for step in steps[1:] :
acc = step.change.canonical.accepted
p0 = np.frombuffer(cv(storage.trajectories[step.mccycle][0]), dtype = int)[0]
pf = np.frombuffer(cv(storage.trajectories[step.mccycle][-1]), dtype = int)[0]
print(step.mccycle, acc, p0, pf)And the result:
...
72 False 1 1
73 False 1 55
74 True 1 1
75 False 1 55
...
Do you have a clue what is going on? Thank you in advance!
Gyorgy
Hello,
I am running TPS calculations between order parameter values 2 and 55. I noticed that quite unexpectedly OPS sometimes accepts shooting trials which result in A->A or B->B paths and in turn, rejects A->B paths. Have you ever noticed something like that?
Below I go through all shooting trials and print out whether the shot was accepted, as well as the initial and final values of the OP ("SLCC") in the trial path:
And the result:
Do you have a clue what is going on? Thank you in advance!
Gyorgy