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The documentation for this equivalency incorrectly states that it is between thermodynamic temperature in K and Jy/beam when it is actually between K and Jy/sr.
This is also incorrectly stated in t…
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### Description
In a TIP3P water simulation with `NonbondedForce`, if an exception is added in place of a non-bonded interaction, with the values same as the original parameters, the energy and force…
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I wish to make mixture of R23 & R404a, but R404 is not showing in the list, So I have to mixture all the components of R404a.
Due to making mixture using four components, rather than two refrigerants…
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I defined Ammonia-Water mix (43/57) in REFPROP 10 GUI and obtained Enthalpies and Entropies for the inputs of Temp and Pressure for two state points that can be found in the screenshot below. These va…
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Hi,
rnaEval yields -0.8 for GCGAGAC&GUGCGGC and ((...((&))...))
But if I apply the rules of the turner library 2004 I get -1.2.
The difference stems from the symmetric 3x3 internal loop:
…
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Originally, transition-based reweighting analysis method (tram) has been developed to deal with enhanced sampling, such as umbrella sampling or replica exchange. However, metadynamics has not been wel…
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With exact treatment of PME electrostatics, computing the energy matrix required for MBAR is very expensive. We can compute the optimization discussed in choderalab/yank#678 and choderalab/sams#9: i.e…
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Here is the output running the `master` branch:
```
[chodera@lilac:cdk2-example]$ python ../../scripts/setup_relative_calculation.py cdk2_sams.yaml
Warning: OEAssignPartialCharges has been deprecat…
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I wasn't able to calculate the equilibrium state of systems where just a gaseous phase would be present:
```Python
db = Database('supcrt98')
editor = ChemicalEditor(db)
editor.addGaseousPhase('H…
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There is already `@Citation` annotation created for `BEASTObject`, to link the publication to the model and implementation.
I created `PackageCitations` to pull out all citations from installed pac…