-
We should know of other codes (and their file formats) how they order segmented SP basis functions (in case they are not working with generalized contractions). See #39 for an example. PySCF reorders …
-
Issue from StackOverflow: https://stackoverflow.com/questions/71846448/pyiron-automatically-assigns-bonds-in-the-input-files-for-lammps-for-o-and-h-whe
> Whenever I purposefully put H atoms inside …
-
- [ ] I believe this to be a bug with Open Babel
- [x ] This is a feature request
## Environment Information
Open Babel version:
Operating system and version:
## Expected Behavior
Would …
-
**Describe the bug**
_originally posted by Bill Swope_
> Alberto and I have been looking at dipole moments for our neutral benchmark molecules and have discovered several issues that we feel shoul…
-
**Describe the bug**
Running the `openff` harness with fractional bond orders to indicate aromaticity yields the following error message:
```
QCEngine Execution Error:
Traceback (most recent…
-
## Description
System is a box of 1000 hexadecanes.
```
from openforcefield.typing.engines.smirnoff import ForceField
from openforcefield.topology import Molecule, Topology
from simtk.openmm …
-
Current workflow provided by @granepura:
![mcce_cdc_workflow](https://github.com/CatChenal/mcce_dev/assets/8961721/9882b64b-6686-498d-9b0d-130f53fe0907)
-
I wonder whether QM/MM + Solvent is supported.
If not, I wish that pyscf supports the QM/MM + Solvent.
-
Hi,
I am new to openmm. I want to use scaled charges (i.e. new_charge=scale*old_charge; scale being a positive number) for a subset of atoms in my protein and also for an ion in an explicit solven…
-
Good evening,
I have a few questions about ASH's default convergence choice when running QM/MM. I recall ORCATheory has an option for convergence threshold parameters, but the overall default be…