-
## Issue description
The following issue can be seen on several builds:
https://nix-cache.s3.amazonaws.com/log/piwrmvacwqvzhqa4j2idmrxbz4xcrd6g-timemachine-0.3.1.drv
```
/nix/store/bxgwclk8kjj…
FRidh updated
5 years ago
-
**Avogadro version: (please complete the following information from the About box):**
- Avogadrolibs: 1.2.0 (Git revision: c1fcc5b)
- Qt: 4.8.7
**Desktop version: (please complete the following…
-
We'd like to run some NPT simulations using `MonteCarloBarostat` with a protein or protein:ligand complex where the biomolecules have weak harmonic restraints on alpha carbons or heavy atoms so they d…
-
**Describe the bug**
According to:
https://opencollective.com/znarf/subscriptions
https://opencollective.com/znarf/transactions
I donated to:
https://opencollective.com/unified
https://openc…
znarf updated
5 years ago
-
I am trying to run adaptive sampling on protein-drug complex using HTMD and gromacs. It is completing the first epoch but not proceeding to the next epoch. It is giving the error "ValueError: invalid …
-
@msoroush @jpotoff
I am computing the heat of vaporization using the following equation (from Mick et al.):
 setup gives Seg fault when I run the simulation on >=128 cores.
I see that the crash happens for the following case:
- When I …
-
It would be great if Avogadro could, after opening an XYZ file with multiple geometries, use the energy embedded in the comment line to create an energy plot. (X axis for the geometry number, Y axis f…
-
gau2grid has been approved in Fedora, but the builds fail on every other architecture than x86_64.
https://koji.fedoraproject.org/koji/taskinfo?taskID=29866555
It appears there are at least two …
-
### Bug report
**Bug summary**
Particle-based Off-Axis Projections give incorrect results for newly created derived fields that aren't simple aliases to on-disk fields. This is related to Issue…