Frank Hu
Frank Hu
I have a basic implementation of periodic boundary conditions using square boxes that is working for liquid systems (e.g. water and imidazole), but it could definitely be optimized for better...
Thanks! Roughly what would the timeline be for PBCs to be usable within torchmd-net?
Is it possible to just release rectangular box PBCs first?
In the attached zip file, there is a subdirectory containing the xml files `custom_gfp_forcefield.xml`, `pdbNames.xml`, and `residues.xml`. I generated these XML files because early on I was unsure how to...
The PyTorch version I am using is PyTorch 2.0.0, but I can try using a different version of PyTorch and seeing if that reproduces the problem (also with less logging...
Thanks as always for the quick response @RaulPPelaez! Making that change in the ZBL prior did indeed fix the issue and I was able to generate the torchscript module and...
Hi, sorry for the late response on my part! Regarding updating the environment, I think that it would just be good to upgrade everything so it works with the newest...
Sorry, I don't think that's related to my question?
Hi there, Thanks for following up, but I have moved on to other projects and am no longer pursing the xtb for the water systems. I will close this issue....