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It looks like `Zygote.jl` is already very good and with some hacks can come very close to hand-coded gradients:
https://discourse.julialang.org/t/zygote-performance/29028
It is probably time to …
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I am getting the following error when trying to assign protonation states to PDB 3ptg along with the ligand. Am I doing something wrong or is this just a limitation of the program?
`INFO:PDB2PQR v3…
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Hi, I tried simulating in HallThruster.jl with a molecular propellant. But, no ionization rate is seen in my plots (it's basically zero). can you help in resolving this issue? And if possible, could…
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### Team Name:
MQS
### Project Description:
In a VQE algorithm, the parameters of the variational circuit are updated by the classical optimizer. Classical optimizers rely on calculating th…
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Hi QUICK,
I am using api module for getting energy and gradients to calculate frequencies of some species. My molecular specie is containing fragments A and B with different atom numbers. I am tryin…
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## 🚀 Feature
Use of custom distance function while calculating k nearest neighbour.
NOTE: Please look at the existing list of Issues tagged with the label ['enhancement`](https://github.com…
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reported by: @CloudyLex
```
Title:
Analytic H i-to-H2 Photodissociation Transition Profiles
Authors:
Bialy, Shmuel; Sternberg, Amiel
Affiliation:
AA(Raymond and Beverly Sackler School of Physics…
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## *Repository Creation Request for Bioinformatics and Computational Biology*
1. #### Coordinating Institute: Amrita Vishwa Vidyapeetham
2. #### Approver’s Name: Dr. Shyam Diwakar
3. #### …
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Dear developers, now I want to define a sinusoidal electric field, I followed the comments in issue #3066. The static electric field works well, but what should I do to import **Simulation Time** to t…