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Thank you for your impactful research shared in your recent paper. Your work is incredibly inspiring to the community.
Could you please consider making the 500 molecules from the ZINC dataset, whic…
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Hi,
I am trying to run my first simulation of bulk water using the potential derived from the mace mp0 model. I followed the guide and successfully generated the model for lammps with the provided…
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If you are using Moleculer, add a comment with your company name, URL & logo and we will add it to the [official Moleculer site](https://moleculer.services/). Thank you!
If you are using moleculer …
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When I run command line `npx pnpm@8 dev` same document setup dev environemnt, I got a error like:
```
Request error! TypeError : The "this" argument must be an instance of Performance. Received un…
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**Describe the bug**
`"[H:5][S:3]#[N+:2][S:1][H:4]"` is a molecule that cannot be turned into an InChI due to what looks like an internal software error in the inchi code itself. However, the too…
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## Description
System is a box of 1000 hexadecanes.
```
from openforcefield.typing.engines.smirnoff import ForceField
from openforcefield.topology import Molecule, Topology
from simtk.openmm …
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Hello,
I tried to generate pocket representations of my own dataset using the code provided in the demo notebook. I got pair representations of different dimensions for different molecules, e.g. [n…
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When calculating upper atmosphere radiation, the self absorption effect of some gas molecules cannot be ignored, such as below 60km, when O2 molecules have a strong self absorption effect near 1.27um.…
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Given that you have `LibraryMolecule` that is relying on `ConfigScope` to set up how the molecule should be used:
```ts
import { Atom, atom } from "jotai";
import { molecule, createScope, Molecul…
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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…