-
Hi,
as requested by @davidlmobley here (https://github.com/openforcefield/openforcefield/issues/28#issuecomment-382541238) I stop hijacking other issues and create a dedicated one to outline what …
-
```
Using a MORPH file in explicit solvent with no actual changes in parameters
(initial=final).
python debug.py 0.0 1; python debug.py 0.1 1; python debug.py 0.2 1; python
debug.py 0.3 1; python…
-
- [x] Summary of the issue and expected results:
First, some context: I am developing a geometry optimization code, [Sella](http://github.com/zadorlab/sella), which can interface with a variety of …
-
```
Using a MORPH file in explicit solvent with no actual changes in parameters
(initial=final).
python debug.py 0.0 1; python debug.py 0.1 1; python debug.py 0.2 1; python
debug.py 0.3 1; python…
-
"High-accuracy" DFT calculation with large number of KPs and high cutoff. Occurs for both Li and Na MOLOPT-PBE-GTH basis sets (for all number of valence electrons). Input for Li is attached.
Runnin…
-
This issue is to discuss a proposed feature of having energy component analysis in OpenMM. Peter mentioned that this would be a major architectural change in OpenMM and would take a long time to do -…
-
Hi - Sorry this is not really an issue, but more of an attempt to make contact.
Very nice to discover this module. I hope too try it out soon. I've been working on [JuLIP](https://github.com/libAtom…
-
As noted in https://github.com/choderalab/perses/pull/64#issuecomment-172665228, we have to think about how to handle protonation and tautomeric states within perses.
We have a few options for this. …
-
Hi,
I'm analyzing free energy calculations (Gromacs-based) using alchemlyb. The analysis fails due to following error:
Warning: Should have \sum_n W_nk = 1. Actual column sum for state 0 was 0.83…
-
Thanks for the amazing tutorial! It is very helpful!
I wonder why in most OpenMM protocols the temperature is directly set to the production temperature? In comparison, most Amber tutorials have an…