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Currently materials in NCrystal are represented as a system of atoms. At high energies, the cross section goes to the free atom cross section that can be computed from the bound atom cross section of …
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hello,
I would like to use the YANK program to calculate mixing free energies for a polymer-drug system. I figured that the mixing free energy could be calculated in similar fashion as the binding …
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Hi,
I would calculate the hydration free energy of ethanol using OpenMM with CHARMM Drude force field but I don't know how to do that. My questions are: does Yank work with the Drude FF?
If you ha…
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Dear developers,
Inside the Waterkit paper, a cutoff of -5 kcal/mol is used to select favorable Waterkit hydration site for comparison with GIST result.
Is -5 kcal/mol a recommended cutoff to defi…
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This custom integration uses deprecated `DEVICE_CLASS_*` constants in its codebase.
The `DEVICE_CLASS_*` constants have been deprecated and replaced in Home Assistant Core 2021.12 (over a year ago)…
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**Problem**
Calculations for the self-powered pie-chart seem to be thrown off by VPP events. It seems to include powerwall energy exported to the grid as part of self-powered.
**To Reproduce**
…
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Here is the run I am trying to replicate. Below, are the inputs: the two sample sequences, and using DNA parameters.
![image](https://github.com/ViennaRNA/ViennaRNA/assets/124276755/d49417a6-734c-4…
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You should check your grammar. It's too terrible.
1. ``nobody knows, however``->``Nobody knows. However, ``
2. ``I am a energy reducer`` -> ``I am an energy reducer`` Actually, I cannot understand w…
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## Executive Summary
This use case submission demonstrates how to derive an SCI score for a CI/CD pipeline. I will be using GitHub as an example, but it works also in GitLab, Jenkins etc.
The t…
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Hi,
Thanks for developing the package! Is there a more flexible way to use A3FE? I want to use my own prepared system (already solvated, minimized, equilibrated) . And, using the prepared prm and …