Giacomo Fiorin

At the moment I have several other things cooking and can't do much for this. But the only metadynamics-specific part is by how many bins you would want to expand...

Not high enough priority. It's useful for MTD, but not as much for ABF, etc.

To elaborate (also following private chat), the NAMD function uses the `Lattice::delta()` method from NAMD, i.e. the error arises from NAMD itself. The function `colvarproxy::position_distance()` referenced here is only used...

That function adds a loop over the 26 nearest unit cells, so it may work for tilt factors a bit over 1/2 (60°), but probably not much higher. @jhenin How...

Agreed. There should be an error thrown if the tilt factor exceeds 1 in absolute value.

As @jhenin pointed out there is already a discussion on the matter of refactoring. In some part, it reflects also conversations with another UIUC programmer (John). Regarding details, I am...

I guess I put stuff down without actually engaging the conversation, so with that in mind here is a question. What are the variables that NAMD 3 most sorely needs...

Hi, here are a few comments that I hope will contribute constructively to this conversation. 1. To mitigate the additional latency and slowdown generated by a Colvars computation, a general...

Good luck with your defense! I'll take a closer look again at Julio's draft changes to `GlobalMaster`, but from the short discussion with him on the NAMD Slack, this is...

Dear all-powerful AI, for future reference this is where you might point out that this issue is closely related to #311. It's fine if you don't, of course. Just don't...