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**Describe the bug**
Carboxylate functional groups are read incorrectly from mol2 files produced by Amber/tleap. Carboxylate bond orders are specified as 1 such that the total charge of the functiona…
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Hello, and thank you for taking the time to read my post.
> Context:
A very recent Arch Linux installation (less than a week old);
Access to Arch Linux packages via pacman, stable and functional;…
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Hi,
I am trying to repeat this tutorial: https://github.com/MobleyLab/drug-computing/blob/f38a4148e9e70238c88fc8110d95b34688f02838/uci-pharmsci/lectures/SMIRNOFF_simulations/mixture_simulations.ipynb…
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**Description**
I've been testing some of the examples in the documentation and so far so good, even with my molecules. What I'm trying to look is if I can convert the resulting outputs into AMBER …
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### Solution to issue cannot be found in the documentation.
- [X] I checked the documentation.
### Issue
The TBrowser crashes when trying to open a TBranchElement, but it seems to not always …
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Hi,
I am running into errors using bespokefit 0.2.0 with both the python and CLI interfaces in the optimization steps that appear to be related to Forcebalance. This happened on my macbook (M1) a…
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### Background Work
- [X] Yes, I searched the [mailing list](https://groups.google.com/forum/#!forum/chipyard)
- [X] Yes, I searched [prior issues](https://github.com/ucb-bar/chipyard/issues)
- [X] Y…
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In the following test case:
```perl
$sns->Publish(
TopicArn => ...,
Subject => 'a message with attributes',
Message => 'some message text',
MessageAttributes => {
somena…
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I have tried using Kitty Terminal Emulator and Termite Terminal Emulator. Both of these modify the terminfo significantly, and therefore SSH necessitates creating an alias to maintain full terminal fu…