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Hello - I have a scenario where I'd like to calculate orbitals and energy in a large system (let's say several molecules), then delete some molecules (both the nuclei and oribtals) and recalculate the…
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Hi!
I am currently using abTEM to compute electron diffraction patterns. The potential is attained from DFT packages but not GPAW. I noticed that the newly updated version provides an API to transf…
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From debugging [this](https://github.com/michellab/BioSimSpace/issues/369) BioSimSpace issue it is clear that our handling of HETATM records from PDB files is problematic and needs improving. Unfortun…
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A video tutorial on this process can be found here: https://www.youtube.com/watch?v=ZnXBa9RdliU
![Untitled video (2)](https://github.com/TomkUCL/SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-…
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## Background
Java-Tron currently only supports the x86 architecture. Nevertheless, ARM architecture has gained significant traction recently, especially in cloud computing and mobile devices. ARM pr…
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**Is your feature request related to a problem? Please describe.**
Using LAMMPS can be a bit of a pain.
**Describe the solution you'd like**
OpenMM is a really easy to use, Pythonic MD code that…
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**Smallest Serviceable Slurm Substitute**
What follows are the requirements to replace the SLURM version
currently in use at LC, not a wish list for the perfect batch system.
The requirements are lis…
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Hi,
I'm trying to run an MD simulation with several small molecules bound to the protein. I keep getting the following error even I have already registered the forcefield generator for correspondin…
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This thread is a _Request For Comments_ on how to rewrite input parsing.
@ilfreddy @arnfinn @bast Please comment on any of the following sections. @loriab I would also appreciate your input on this …
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This is for discussion of how attributes will be represented in the future. Some relevant starting points are https://github.com/cclib/cclib/pull/398#issuecomment-323166398 and https://github.com/ccli…