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Dear Developers,
I am using a package foyer for assigning force field parameters, which is based on the openmm.load_topology(). However, the improper dihedrals cannot be parameterised by this funct…
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I just encountered the error written in the title.
`InvalidSpec: The package "nvidia/linux-64::cuda-compiler==12.5.0=0" is not available for the specified platform`
I have installed AF in several c…
ocstx updated
1 month ago
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It would be useful if we could add the ability to export OpenMM systems with modified `scee` and `scnb` nonbonded scaling parameters. Attempting to convert the AMBER GLYCAM06j-1 glycan force field yie…
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Hi everyone,
I've been messing around with [smirnoff99frosst-1.1.0.offxml](https://github.com/openforcefield/smirnoff99Frosst/blob/master/smirnoff99frosst/offxml/smirnoff99Frosst-1.1.0.offxml). It'…
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OpenMM `tip3p.xml` forcefield doesn't include bond parameters. I believe this is causing `Structure.createSystem` to fail. For example, this script
```python
import parmed
from simtk import unit
f…
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Hi,
The N8CIR will shortly be purchasing several Power9 GPU nodes: https://n8cir.org.uk/supporting-research/facilities/nice/
We have access to a node in Newcastle at the moment, and I've managed…
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Are we still building Python 2.7 packages for openmm-dev?
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Hey @orionarcher,
I'm running the code below and where I get a `ValueError` from within OpenFF stating there aren't any registered toolkits can provide the capability "assign_partial_charges":
…
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We want to see an allosteric conformational change in our complex for a 10 to 15 millisecond time scale frame. We have plans to make the system hybrid. Water and membrane will have a coarse grain, pr…
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I am trying to use ParmEd v3.4.3 to convert a system solvated in tip4pew water from openMM v. 7.7.0 to GROMACS topology and configuration files (gro). Python lines doing the conversion are reported be…