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At the moment there is no script available to calculate free energies from BAR runs. This is essential. If we need to call `g_bar` then that's ok but it must be wrapped in a `mdpow-*` script and fit i…
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Given a dot and a spatial acceleration structure and a hierarchy, compute the score.
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### Bug Description
The reverse reaction of N2 surface adsorption, which is:
N2_X N2 + X
cannot be found by using Kinetic Search.
While the forward reaction can be found in the Kinetic Search,…
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I am trying to use this python interface iteratively to perform cutoff, rel-cutoff, and ngrid optimization with cp2k. I have written code to loop over values, update the relevant attribute of the CP2…
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Although there no vdW-radii for d-elements given in Truhlars article, but for some proteins it is quite essential. Maybe there should be some "fallback" or "standard" vdW radius, in such cases.
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Orca 3.0.0 runs fine with qcxms v5.1.1, but with ORCA 5.0.1 there is an error.
````
Program Version 5.0.1 - RELEASE -
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
…
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### Topic
A possible reaction mechanism: ```NH2_X + OH_X NH_X + H2O_X``` is missing in Kinetic Search (RMG website)
### Context
Reactant 1: NH2 adsorbate
```
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 …
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I am writing the following boilerplate code for every Bookshelf model to make sure the table fields get converted from snake_case to camelCase (note that I am using the registry plugin):
```
var User…