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Hello.
Thanks for this awesome work.
I have a protein-ligand system parameterized with openff. I can save it as amber format parm7 or prmtop files. But, it's not very straightforward to save frc…
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Hi!
Thanks for your work developing this package and sorry to be bugging about this, but I was wondering if we could get clarification about the new default `inc_structure` behaviour with the new API…
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This has a bearing on which d_cheapest heuristic to use.
We could use a check how many children the first node has, making sure we aren't at the edge first. I don't think we know this fact a priori
T…
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An periodic sine shape for the density profile becomes unstable at the periodic boundaries. This looks suspicious as from symmetry one would expect the same pattern in the middle of the system.
- [x] …
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Hello,
I'm trying to set up a virtual screening campaign and for that i'm preparing my ligand on the correct format pdqt.
I convert my ligand from sdf to pdb, I then add hydrogen and 3d coordinat…
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### Background
The `scan` functional in ABACUS is just the `MGGA_X_SCAN+MGGA_C_SCAN` version in LibXC, which is the original version of SCAN. and which exhibits undesirable numerical problems that …
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The discussion of benchmarks in https://github.com/openmm/openmm-org/pull/86 rekindled the concept of providing useful tools to users to auto-tune simulation performance for their particular system/ha…
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Just opening this issue to track adding copilot.el to MELPA.
@zerolfx
What do we have left to do?
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I've split this off from the issue mentioned in #103 for visibility / tracking.
I fairly often find that copilot makes a suggestion, but I can't accept the completion from the keys I've set up in c…
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The Lib folder is full of useful classes which could be reorganised in the following folder structure. This could be useful for new contributors to easily identify the module they can start contributi…