-
In Fragmenstein, Igor uses PyRosetta, while industry folk want OpenMM.
This means I will add `Fritz` that can optionally replace `Igor`.
For that the following is needed:
* create a topology fo…
-
**Expectation**
1. Positions obtained from an interchange object should include all the particles in the system, including virtual sites.
2. Various API points for getting positions should all lea…
-
After going through and dropping the standard PYTHONPATH environment variables for my EBPYTHONPREFIXES change, I've found:
- [ ] OpenMM-7.7.0-foss-2022a.eb
- [ ] OpenMM-7.7.0-foss-2022a-CUDA-11.7.…
-
### Comment:
Hello,
When trying to install `openmm` on a fresh Conda environment on a PowerPC HPC system (`linux-ppc64le` platform), the version that gets installed is `conda-forge/linux-ppc64le::…
-
**Is your feature request related to a problem? Please describe.**
Using LAMMPS can be a bit of a pain.
**Describe the solution you'd like**
OpenMM is a really easy to use, Pythonic MD code that…
-
We probably need to define a policy in terms of what OpenMM versions we support. I am not sure OpenMM follows semantic versioning or any versioning system, but we should probably try to come up with a…
-
Several features have been included since the last release (last year), should we make a new one?
## What's Changed
* Can compute parameter derivatives by @peastman in https://github.com/openmm/op…
-
### This fundable has not been submitted yet.
- [X] This fundable has not been submitted yet.
### Motivation
While conda packages offer more packaging flexibility for shared libraries, wheels…
-
So I was trying to build the plugin on the container using cmake as following :
RUN cd /opt && \
git clone https://github.com/openmm/openmm-plumed.git && \
cd openmm-plumed …
gorgW updated
2 weeks ago
-
A TypeError is raised when running benchmark.py
python benchmark.py --platform=CUDA --style=table --test=gbsa,rf,pme,apoa1rf,apoa1pme,apoa1ljpme,amoebapme,amber20-cellulose,amber20-stmv
/home/isma…