HanatoK

I also encountered compilation error by following the current documentation. It seems `capture_default_str()` can be used not only for `std::string`, but also for other types (I have tried `int` and...

@giacomofiorin If the support of appending is removed, how can we keep the history files?

> If you are using NAMD, I assume that you are using different `outputName` prefixes, otherwise your DCD trajectories would be overwritten (NAMD does not accept appending). > > So...

Just curious about this feature. Does this mean we can do something like compute RMSD of dihedrals or other CVs without using custom functions or tcl scripts?

Hi @giacomofiorin, I don't know too much about `colvardeps`. Is that possible to treat the dependencies between components just the same as `colvarbias` and the components? If that can be...

@jhenin I am curious about how to expand the boundaries of ABF-like methods. Personally speaking, there are actually two grids for eABF, one for the biasing forces and the other...

I think the final goal may be totally avoiding the data transfer between CPU and GPU, so the variables include all the atomic coordinates, colvar grids and biases. Is that...

I have put an example code of computing optimal RMSD with a reference frame using CUDA in https://github.com/HanatoK/RMSD_CUDA . It does all kinds of calculations (COM, matrix F, eigenvalues and...

@giacomofiorin The issue in my repository is for bookkeeping myself, and it is not a final plan. I would not progress too much with the actual coding for I am...

@jhenin Just curious. I think your previous idea of transiting the format of configuration to YAML can avoid these bugs in the parser, although I may prefer TOML. As far...