-
Hello,
I've been attempting to run ABFE calculations with OFF1 / OFF2. These run without crashing when `constraint = hbonds` but crash immediately after minimisation upon changing to `constraint =…
-
This is primarily a tracking issue for myself with the intent to add packages not yet included from PortableApps, make sure they use static installer links, ensure the right installer types are being …
-
## Is your feature request related to a problem? ##
MDAnalysis does not have a transformation to create “unwrapped” no-jump trajectories where particles are never put back in the primary unit cel…
-
I noticed that the current tests only check if the simulation doesn't error, but not if the results are wrong. Since I'm refactoring several internal components, I think I should be careful not to cha…
-
A series of jobs, identical to the following, run to completion for He to Xe but the Rn instance fails with "error while reading input coordinates" after the Wall scaling factor reaches 1.00 from the …
-
Rule 6: Results should be easy to reproduce: [...] Software and scripts used for analysis must also be made publicly available.
Ten simple rules on how to create open access and reproducible molecula…
-
Hi,
The TTMD running ends with errors immediately after the temperature 300 simulation step. Below I attach the output error lines.
Thank you very much in advance for your reply.
------------------…
-
The order parameters for POPC acyl chain with CHARMM36 model are larger than in experiments in figure https://github.com/NMRLipids/NmrLipidsCholXray/blob/master/FIGS/OrderParametersCHOL.jpg.
The resul…
-
I've got a couple packages I'm preparing for upload that rely on GPUs. I'm not up to speed on what open-source CI solutions offer, but would building against a VM w/ GPUs be supported? If it would req…
-
# Open Grant Proposal: `Decentralized Federated Learning on a Data Mesh of Content-Addressable Transformers`
**Project Name:**
DFL on CATs: Decentralized Federated Learning (DFL) on Content-Addres…