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According to #547 the key method is: def create(self, thermodynamic_state, sampler_states: list, storage, min_temperature=None, max_temperature=None, n_temperatures=None, temperatures=None, **kwargs):
sampler_states is referred to :
sampler_states : openmmtools.states.SamplerState or list. One or more sets of initial sampler states. If a list of SamplerStates, they will be assigned to replicas in a round-robin fashion.
In the example, sampler_states is defined as states.SamplerState(testsystem.positions).
However, I have trouble in defining sampler_states in real system instead of testsystem. I tried to define it as simulation.context.getState(). Then there is an error message:
File "/envs/openmm/lib/python3.9/site-packages/openmmtools/multistate/replicaexchange.py", line 244, in _pre_write_create
if len(sampler_states) > n_states:
TypeError: object of type 'State' has no len()
Is there any help in defining sampler_states in real system?
Thanks in advance,
Meng
The text was updated successfully, but these errors were encountered:
I'm doing parallel tempering with openMM-plumed.
According to #547 the key method is:
def create(self, thermodynamic_state, sampler_states: list, storage, min_temperature=None, max_temperature=None, n_temperatures=None, temperatures=None, **kwargs):
sampler_states is referred to :
In the example,
sampler_states
is defined asstates.SamplerState(testsystem.positions)
.However, I have trouble in defining sampler_states in real system instead of testsystem. I tried to define it as
simulation.context.getState()
. Then there is an error message:Is there any help in defining sampler_states in real system?
Thanks in advance,
Meng
The text was updated successfully, but these errors were encountered: