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Hello Everyone.
I tried setting up Temperature REMD simulations using two scripts. The first one is using ReplicaExchangeSampler
```
# Set up the temperature range for replicas
n_replicas = 20
mi…
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**#Description**
Using refprop, we have been trying to generate thermodynamic tables for a mixture of hydrogen (54.19%), nitrogen (26.32%) and water (19.49%) for the following pressure and temperat…
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Description:
Request for enhancement to add general inverse property lookup capabilities to Pyromat, enabling users to calculate properties like temperature or pressure based on other properties (e…
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I am using MultiStateReporter ("file.nc", checkpoint_interval=interval) as the storage in a simulation from ReplicaExchangeSampler. This works to have the states as netcdf once the simulation is done.…
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Hello.
I am trying to run some Temperature replica exchange simulations for small molecules. The relevant part of my script is as follows.
```
# Set up the temperature range for replicas
n_replica…
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Hi there!
I've been futzing around with the ReplicaExchangeSampler class, trying my best to figure out how the Python code in my main file should be laid out to actually run a simulation in MPI. Is…
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@andrrizzi : Any idea what is going on here?
Let's check how many torsion terms there are:
```python
>>> from openmmtools import testsystems, states
>>> from simtk import unit, openmm
>>> tests…
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Hi,
I would like to do a Hamiltonian REMD with custom defined states, with each state specified by a torchForce object with a different global parameter. But I am having trouble creating a Compound…
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I am attempting to run Replica Exchange for a system and would ideally like to access the context during the course of the simulation run in order to extract the forces. However I cannot seem to grab …
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Tan Van Vu, Keiji Saito
> The thermodynamic and kinetic uncertainty relations indicate trade-offs between the relative fluctuation of observables and thermodynamic quantities such as dissipation an…