Yasser Almeida

I also got that error. Any thoughts?

Hi. Yes, in my case was a permissions issue. Solved already.

Hi @kjendseth, Thanks! I will give it a try. Anyway, I think it should be possible to run it with Singularity. I generated the .sif image from the Docker container,...

And what about `hadress_tetraliquid/hadress_tetraliquid_FEC`? The `DensityProfile_Gibbs_Reference.dat` file in the example shows a profile similar to the goal behavior. Is the density correction implemented there? I am diving into the code.

In the `espressopp.integrator.FreeEnergyCompensation` page of the User interface, it states: "Free Energy Compensation used in Hamiltonian Adaptive Resolution Simulations (H-AdResS) or Path Integral Adaptive Resolution Simulations (PI-AdResS). This works for...

> It means that the atomistic region _"itself"_ is geometrically defined in the simulation box as fixed (e.g. for a slab in the x-axis x_0=0.0 to x_{at}=20.0, where x_{total}=40). However,...

> Try to compile E++ with appropriate flags for the cluster architecture (maybe obvious, but could speed up) Which are the appropriate flags for cluster compilation? (apart from MPI and...

> It is rather a scientific/project question not really related to E++ project itself. In a way, I think could be related to the E++ project because it would be...

I changed the coordinate files to a gro file, instead of a pdb file. Below is the C-terminal residue: ``` 132LEU N 2159 4.776 5.238 6.184 132LEU HN 2160 4.771...

> The first error seems like there is either an issue with DSSP, or you are using an older Biotite version, which does not support newer DSSP versions. Which Biotite...