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- [x] I have marked all applicable categories:
+ [x] exception-raising bug
+ [x] visual output bug
- [x] I have visited the [source website], and in particular
read the [known issues]
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### Summary
Hello,
I'm quite interested by using DMFF, but I find myself somewhat puzzled, and I'd greatly appreciate your assistance in clarifying the theoretical aspects.
Specifically, I'd lik…
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Michael,
I have worked a lot on trying to predict pressures from the PCF-PSO approach. Unfortunately, we need these pressures to be for liquid and/or supercritical states where it becomes very diff…
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I've been trying to fit some compressor maps and am getting what appears to be a deterministic linear algebra error. I can get the error, then run the exact same code and it won't throw an error the s…
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We want to eventually get rid of old_mbar. Now that we are using adaptive as the default, there is probably not any need for it .
However, I think we should probably wait until near release to do…
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Hi all,
I am mutating a residue of a protein using TI in AMBER, and outputting at the same time the MBAR data. In the end, I am using alchemical_analysis, but I have a problem. I know that usually fo…
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How to add shadow on circle-progress?
I tried to add the shadow like this:
mBar Paint.setShadowLayer (radius, dx, dy, shadowColor);
but without success. : /
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You don't mention in documentation how to define outfile. It's also not visible in comments.
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Hi,
I am getting the following error, during the yank step.
`AttributeError: 'MBAR' object has no attribute 'getFreeEnergyDifferences'`
I am running the program locally
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Now, I want to enter custom atmospheric profile data in LBLRTM,The figure below is the input atmospheric profile data, the unit of altitude is km, the unit of barometric pressure is mbar, the unit o…