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It would be nice to calculate LDOS contribution on real-space grids
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Sorry for raising this question this late.
For the SAMPL8 physical_properties pKa challenge, we are asked to give the RELATIVE FREE ENERGY PREDICTIONS between the reference microstate to every other …
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**Describe the bug**
xtb single point energy output from orca different from direct xtb calculation
**To Reproduce**
I installed xtb version 6.4.1 (downloaded the zip) using meson on the univ…
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I am trying to explore a new functionality implemented in version 7.7.0beta (MonteCarloFlexibleBarostat) but I've encountered an issue with the dcd reporter in version 7.7.0beta.
Perhaps this prob…
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Hello,
I when I create a `PartialMolecule` from a selection of atoms and write it out as a PRM7 file, it seems to remove all nonbonded exceptions in the process.
Here is a zip file that reproduc…
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I'm seeing what I think is undesired behavior when I:
1) create a system with a nonbonded force with offsets,
2) move the nonbonded force to force group 31,
3) evaluate the energy at force group 0
…
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Hello. I was looking at ForneyLab and was wondering if the package can do parameter learning and graph structure learning?
By parameter learning, I mean is the package able to get maximum likelihoo…
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## Existing polygon energies
- [x] contains
- [x] disjoint
- [x] tangent (inside)
- [x] tangent (outside)
- [x] alignment WRT some axis
- [x] vertical, horizontal, other axis given by angle…
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@jmichel80 The script PrepareFEP fails to transfer the impropers between the states, see example files in the attachment. Input2 defines impropers for the amide group which should appear as the final…
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Probably through Biopython's Togows module to grab easily parsable json files. This is necessary prior to additional annotation (e.g. adding information on reaction balancing or free energies).