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### Contact email
smostaj1@asu.edu
### ASURITE
smostaj1
### Cluster
Sol
### Software Name
Tinker-HP GPU
### Software version
current
### Link
https://tinker-hp.org
### Dependencies
NVHPC
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I'm experiencing some issues when trying to generate an `FEMap` with some computed DDGs and an absolute experimental DG for the reference compound. An example notebook that shows this is in https://gi…
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When running this prospectively, I just use random numbers in the experimental block, but is there an easier/tidier way to get the per-node (relative)absolute free energies from a set of relative free…
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Currently we only support relative free energy calculations but absolute solvation free energy calculations are routinely carried out in the field with well described protocols.
@lohedges @ppxasjs…
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The statistical error is 40.48 while the bootstrap error is 0.35
The code to reproduce
```
import pymbar
import numpy as np
u_nk = np.load("u_nk.npy")
N_k = [10000] * 12
mbar = pymbar.MBA…
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Hi!
V3's wake loss algorithm assumes that each turbine at a wind farm is capable of producing the same amount of power as the free stream wind turbines. As you note, that assumption breaks down in …
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I was going through the tutorial [**_Using alchemiscale to evaluate a relative binding free energy network_**](https://docs.alchemiscale.org/en/latest/tutorials/demo/Alchemiscale%20Demo.html#), and …
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When we refactor the relative alchemical factory to move it to `openmmtools`, we should consider allowing multiple alchemical regions to enable A->B and B->A transformations to happen with the same si…
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We can simplify the relative free energy calculation driver app if we have the alchemical factory "bake" the switching functions into the system so that we only need to drive `lambda` in the integrato…
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When creating a workflow it can sometimes be useful to have a method for getting the lowest energy structure of a collection of jobs. For example, if we are sampling a number of coordination modes for…