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## Attendees
Ronnie, John, Jorge, Brian C, Brian VDW, Johnny
Jorge had to drop off around 11:40 am
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The [NWChem documentation](https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#disp-empirical-long-range-contribution-vdw) says that Grimme's D3 and D3(BJ) dispersion corrections …
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Dear cdsgroup,
I am using your resp package to derive the RESP charges, but error happened as shown below (by `python -c "import resp, sys; sys.exit(resp.test('long'))"`):
```
E RuntimeEr…
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Hello!
Instead of using point charges, I would like to use smeared charges, or ions with radial Gaussian charge distributions.
I came across an implementation by [Eslami, Khani, and Muller-Plath…
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@mishaguy reported that [4E8P](https://www.rcsb.org/structure/4E8P) and [6T3R](https://www.rcsb.org/structure/6T3R) do not work with the current version of PDB2PQR.
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Hi!
I have a stateless component which consists of multiple smaller functions within the same module. Now every single function needs prop types which is super verbose. Is there a way to enforce the …
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# Agenda
- Unit Cost Review
- Correction 55,550 --> 50,000
- Inventory SOP
# Participants
Brian VDW, Ronnie, Ray, Johnny, Diana, Edward
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Processing a single file per the README: `$ ts-auto-guard ./my-project/Person.ts` simply displays "Done!" to the console and outputs no new files.
Only `$ ts-auto-guard --export-all` results in out…
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**Expected behaviour**
I expected to generate inputs for optimization by following the instructions here: https://github.com/openforcefield/openff-sage/tree/main/inputs-and-results/optimizations
…
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Hello Psi4 community,
I was trying to simulate a simple reference model, pentacene on two layers of NaCl but cannot get it to converge. I am posting here instead of the Psi4 forum, since it does not …