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Dear moltemplate developers,
I am trying to simulate Anthracene with OPLS-AA force field in LAMMPS.
To generate the data files needed I assigned the following atom types:
- 90 (Aromatic C) fo…
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Hi!
Currently, it is not possible to use CDK in modular (i.e., Java 9+ style) Java apps. The reason is
- CDK jars don't contain module-info class, therefore when used as dependencies they are treate…
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**Is your feature request related to a problem? Please describe.**
Currently moltemplate users have to run ltemplify.py on the files created by VIPSTER, by typing this into the terminal/shell:
```
…
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hi all,
I'm running `GFN1-xTB` calculations (v0.3.0) via the Python API, and after fixing some weird numerical instability issues https://github.com/tblite/tblite/issues/103 I've got `GFN1-xTB` to …
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Just to keep track of the progress, I'm going to paste a couple back and forth emails between me and Per-Ola on this issue. First, per @peonor
I have a very strange problem when I’m using calcula…
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We need to make sure that building hamiltonians using Rauk and PPP dictionaries is correct
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According to the description [here](https://jageo.github.io/LobsterPy/tutorial/commandlineinterface.html#creating-input-files):
> For example if Cd element has two basis sets, aka, `4d 5s` and `4d …
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Hi,
I updated mlptrain and ran through the DA explicit solvent example. Everything was going fine until I got to Julia. Which version of Julia should I be using? I'm currently using 1.6.7.
Prog…
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I'm discussing with @bas-rustenburg (the student heading up the constant-pH work) what setting up a constant-pH simulation should look like to the OpenMM user using the `app` layer. We'd like your in…
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#### Your system information
* Steam client version: 1694547959
* SteamOS version: 3.6 / build 20230912.1000
* Opted into Steam client beta?: Yes
* Opted into SteamOS beta?: Yes (main)
* Have…
ciaby updated
5 months ago