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Hi everyone,
this is really great work and I am just starting to dig into it. I have a question regarding the estimation of the weighted correlation matrix $C_0$. I understand that the weights are …
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**Submitting author:** @IonRepo (Claudio Cazorla)
**Repository:** https://github.com/IonRepo/IonDiff
**Branch with paper.md** (empty if default branch): main
**Version:** 1.6
**Editor:** @rkurchin
**R…
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I've started investigating whether it's possible to run stable MD simulations using models trained on SPICE. I'm opening this issue as a place to describe my results and discuss approaches.
As a s…
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## Purpose
Because it's a complicated topic, and to maintain the ability to restart this discussion in the future, I think it's important to record our design decisions with regard to stereochemistry…
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I am running temperature replica exchange simulations on small coarse-grained oligomer systems (containing a single chain), and have been using an ensemble validation check on the energies for thermod…
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Hi,
I train a mace model using the periodic and nonperiodic structures together in the training set. When I use the trained model to perform the md simulations, it can run normally under the nonpe…
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Following on from our offline discussion, opening a new ticket to discuss what an API might look like for implementations of (1) full PME simulations based on a small asymmetric unit (i.e. space group…
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Title: A pan-coronavirus fusion inhibitor targeting the HR1 domain of human coronavirus spike
## Please paste a link to the paper or a citation here:
Link: https://doi.org/10.1126/sciadv.aav…
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When trying to read this file (and other similar ones), I get:
```julia
julia> read("vmd.pdb", BioStructures.PDB)
ERROR: Two copies of the same atom have the same alternative location ID. Existin…
lmiq updated
4 months ago
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Hi everyone,
In this project, we have a bunch of experimental data on the binding of small molecules to WDR91. Many of the molecules are in nice matched pairs, in which the molecules differ by a si…