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Based on input from https://reference.wolfram.com/language/tutorial/TemperatureUnits.html
or https://www.quora.com/What-are-absolute-units (the latter contradicts itself quite a bit because after say…
keilw updated
3 years ago
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As the following screenshot shows, there is a warning when I try to calculate the speed of sound and viscosity when the molar concentration of water is greater than 5%.
Is this a limitation of the cu…
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The way we're diagnosing temperature and pressure from entropy assumes that all massive tracers have an entropy defined with the same reference temperature, but the way that reference states are store…
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Hello,
I have a naive question...
I want to be able to pull a PDB File out every few steps or so (for some clustering/checking forces on ligand/etc).
For instance, when using a standard OpenM…
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Using the Excel Wrapper on a Mac (Excel 2019), the enthalpy calculated for a mixture of Kr/He changes unexpectedly as follows.
Define the mixture to be (by mole fraction)
Kr (.70), He (0.3)
at T=…
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Hello Ian,
I was trying to calculate Density, Specific heat, Enthalpy and Viscosity of Propane at 100F and 14.7 psia: The GUI values and Dll python code values are significantly different. Not sur…
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Hi PyEMMA,
I'm using dtram/tram estimator on a dataset with both unbiased simulation and umbrella simulations. Here are some questions I have:
First, this is how I initialize dtram estimation:
…
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Running the following code results in this error:
>>>python findGMEC.cats.py
Traceback (most recent call last):
File "/Applications/osprey-osx-python2-3.2-beta1/examples/python.GMEC/findGMEC.cats…
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Hi, I clone the freesolv example code and run it in my local machine with the error as follow:
```
2020-03-29 21:35:49,958: CRITICAL - openmmtools.multistate.multistatesampler - NaN encountered i…
kexul updated
4 years ago
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Right now, it seems that temperature conversions have been made correct on a case by case basis, but its easy to find cases where things go wrong. For instance,
```julia
julia> uconvert(u"K", 1.0u…