-
I'm looking to perform some alchemical free energy calculations and recently started using OpenMM to do this. You've all done some nice work here, so I don't want to re-invent the wheel, but I initia…
-
## Summary
I’ve been experimenting with different solvers to see which ones to use under which robust optimizations. So, I started with the example provided under https://pyomo.readthedocs.io/en/sta…
-
Having a function to calculate the RMSD between small molecules whose atoms are not necessarily listed in the same order seems like it would be potentially very useful, although it would need some gra…
-
add a generic bibtex entry with required fields and the extras we want
-
Hello Guy, ive been doing lot of expetimentation lately on parsers, grammar and graph theory, and started to dig the relationship between graph theory and computation theory.
Deep down, all those a…
-
This thread is intended to collect some concrete use cases for adding first-class support for quantum machine learning (QML) use cases.
We have identified several classes of use cases we would lik…
-
# Software tools
The software tools listed here are ones that we've found useful for various [Wild Peaches](https://wildpeaches.xyz/) articles, or maybe we think they'll cool once we get around to th…
JanDW updated
11 months ago
-
### Description
I am generating Yaml files and rereading them using the from_dict feature of dataclasses_json
### Code snippet that reproduces the issue
I am still debugging so i don't have a small…
-
bin = BINaries
/dev = DEVices
/etc = ETCetera
/lib = LIBrary
/proc = PROCesses
/sbin = Superuser BINaries
/tmp = TeMPorary
/usr = Unix Shared Resources
/var = VARiable ?
FIFO = First In, Firs…
-
Hello,
I've got a Git repo (https://github.com/seekrcentral/seekr2.git) that I'd like to add duecredit to, so that I and my users can cite our project and all our dependences.
First, I installed…