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Hello George, i start a task in MS-Windows with filters, my question is: how to start the task "changing the time" or start clicking on "Download" button?
I tried with arguments on MS-Windows task bu…
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Dear qforce developer(s),
[bug_report_qforce.zip](https://github.com/selimsami/qforce/files/8727883/bug_report_qforce.zip)
I'm attaching a pdb file of the ala-ala dipeptide which I would like to p…
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JOSS Review: https://github.com/openjournals/joss-reviews/issues/6970
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Hi I looked through you submission. In ge…
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### Describe the bug
Scalapack segfaults if mvapich chosen as `mpi` provider.
### Steps To Reproduce
`nix build --impure -L --expr 'with import (builtins.fetchTarball "https://github.com/NixOS/ni…
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## Is your feature request related to a problem? ##
Yes. I'd like easy-to-use and robust module to calculate the change in interaction energy due to polarization. Our open-access article describing…
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As we continue to explore the best ways to generate data for future iterations of SPICE, it would be useful to apply a variety of dataset generation strategies to a simplified chemical space to enable…
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Hello Selim,
I hope everything's well!
I've been addressing the issue with the spiky MM PES we previously discussed, I eventually ended up adding the ABF scan feature we discussed about in QForc…
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I'd like to connect an external calculation of forces to the normal OpenMM machinery. Let's say I have a function `f(positions)` which returns the same kind of values as `State.getForces()` normally …
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Hi,
I'm trying to run hybrid ML/MM simulations of a protein-ligand system in which the ML model is used for the ligand and a handful of binding site residues. However, certain parts of the protein …
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Hi there,
I have hit an issue while setting up a ProtocolQMM job and thought I'll post here. If it's not relevant, please let me know I can post it on `pyiron_atomistics` issues page.
I have a p…