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This issue lays a principled foundation for our graphics and optimization framework.
Propose answers to the following questions:
1. From the perspective of optimization, what's the model of a sh…
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Hi,
I'm trying to use FasNet as frontend to denoise and dereverb the audio at the same time. I noticed that in [create_dataset.py](https://github.com/yluo42/TAC/blob/master/data/create_dataset.py#L…
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:eyes: Some source code analysis tools can help to find opportunities for improving software components.
:thought_balloon: I propose to [increase the usage of augmented assignment statements](https:/…
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Hey guys,
I've been trying to use openmmtools' alchemy.py code to compute solvation free energies of an ethanol molecule in water. The main issue is that the dV/dl curves that alchemy.py is produci…
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### Important Information
Provide following Information:
- mpv version
git master
- Linux Distribution and Version
ubuntu 20.04
- Source of the mpv binary
git master
- If known which version …
lcksk updated
3 years ago
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I am running some simple production MD, and am seeing protein unfolding where there shouldn't be any. This is the code I run:
```python
import BioSimSpace as BSS
from shutil import copyfile
syst…
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I've tracked down segmentation faults happening during the `readdata` phase to this line:
```fortran
read(11,*) dummy,lcu(icoll),lcl(icoll),
$ (coll(ipart,icoll,itemp),it…
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We (@dominicrufa, @jchodera ) are exploring implementations for constructing alchemical systems for use in the lab's free energy calculation software [Perses](https://github.com/choderalab/perses).
…
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Hi.
I've got a question regarding the "input.nn" file in the lammps interface. In the water example, the free atom reference energies are commented. Why don't we need them for the lammps simulations?…
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The most negative (favorable) microstate free energy is this compound:
which coincidenta…