-
Hi!
I noticed quite a huge gap in your [OPLS-AA xml data file](https://github.com/mosdef-hub/foyer/blob/main/foyer/forcefields/xml/oplsaa.xml) : atom types from `opls_798` to `opls_899` inclusively…
-
In the issue discussing the SMIRFF format (https://github.com/open-forcefield-group/open-forcefield-data/issues/9 ) we laid out a number of longer-term additions we wanted to make to the format. This …
-
When I have this mod by itself, my game crashes on startup.
-
Hello,
I am interested in molecular dynamic simulations for systems other than proteins/membranes, etc.
Specifically, I want to run simulations for system like carbon nanostructures or boron-ni…
-
Improve the forcefield tests such that:
- `dr` is an array
- different values of `constants` are being used
arm61 updated
5 years ago
-
Hi there,
This is an example of GAFF forcefield file generation workflow from by dflow, details plz see https://github.com/cherushui/dflow_SMI2FF
-
Hi,
this might be a naive question and also somewhat of a function of my inexperience, but:
I cant figure out how to load a ligand from a MOL file and than combine it with a PDB for the protein s…
-
This PR included a version of the forcefield in the data package which is installed here: https://github.com/open-forcefield-group/smarty/pull/203
A better long-term solution is to make the version…
-
Please read the [guide for contributing](https://github.com/Electroblob77/Wizardry/blob/1.12.2/CONTRIBUTING.md) before posting.
Minecraft versions: 1.12.2
Suggestion details: I always use this m…
-
During #151, it was decided that the `basis` field in `AtomicInput` for the `OpenMMHarness` need not be specified. When not specified, it would be generated from the contents of `url` or `offxml`. Thi…