Michael Quevillon

Perhaps the check should be if the molecule only has one atom? In that case, only a handful of hydrogens will be added, so it is not a big concern...

I can also confirm this happens on Linux Mint too, built from `master`. Oddly enough, some bicyclic cases work right... Starting from incorrect cyclobutane:  Adding a methyl group (which...

Tested at e4b94fa5dfcf759b6237b991ebb25b60937a6977, and all the test cases shown here act correctly!

If you get the full output with `valgrind --leak-check=full --show-leak-kinds=all ./a.out`, the memory leak can be traced to `dlopen()`. ``` ==16456== 43,464 bytes in 148 blocks are still reachable in...

Including `asarUnpack: ["static/Icon.png"]` in package.json seems to work. You can use `fixPathForAsarUnpack()` from this package to resolve the paths. See how I implemented this in [Caprine](https://github.com/sindresorhus/caprine): https://github.com/sindresorhus/caprine/pull/1674/files

If you were trying to run more than 1 processor per walker, we have recently identified an issue with the read/write that happens when `"computeInitialFlux"` is false. As a workaround...

1. When you call SSAGES without `mpirun`/`mpiexec`, you are only spawning one process. GROMACS sets OpenMP threads internally. There is code within GROMACS that will help choose the number of...

1. The JSON member `"output_file"` can take an array of strings. For two walkers, for example, you can use this: ```json "output_file": ["cvs_w0.dat", "cvs_w1.dat"] ``` 2. Do you get this...

I'm afraid that these error messages aren't enough to help diagnose your problem. If there is more output surrounding these error messages, please copy as much as is relevant. Or...

Can you give some more context for your system? What is a basic explanation of your system? What CVs are you using? (Looks like you have 5 quantities plotted here...