Giovanni

Hi, I cannot see a way to do it without modifying the code now. If the number of atoms involved is not too large you can use `CENTER`, `DISTANCE COMPONENTS`,...

Good point, that's certainly better than what I was proposing. Please let this issue open so that we keep in mind the request.

The error message tells you that you are launching the command from the wrong directory. Did you try to cd to the root directory of gromacs?

@WillGPoole I guess this could happen if you linked PLUMED against a c++ standard library and GROMACS against another c++ standard library. You could try one of these solutions: -...

@WillGPoole another attempt: Check if PLUMED alone is working correctly. You can simulate the runtime loading using this executable: ``` export PLUMED_KERNEL=/prefix/lib/libplumedKernel.so /prefix/lib/plumed/plumed-runtime --help ``` (here `/prefix` is the install...

I think you are mixing different linker versions https://stackoverflow.com/questions/46058050/unable-to-compile-unrecognized-relocation I don’t think it’s possible to use a library from conda forge, which was linked with a recent linker, and link...

I think this is also a problem related to how you configure your compiler. Perhaps you are using a compiler from conda. In any case, the problem is unrelated to...

Is there some specific reason to use `sudo`? I guess that root user kind of clears the search path for dynamic libraries, making it more difficult to launch an executable...

I am afraid it is not possible to install plumed with sudo if, as in your case, python3 is not available to root user. If you need python wrappers, you...

@pfaendtner I added a couple of comments, but it's better if @maxbonomi or @carlocamilloni check the code