HanatoK

> > Hi @giacomofiorin! It seems there is no change to the SMP related code, but maybe I miss somethign. If a cvc reuses other ones, how does the SMP...

> > Thanks! I am working on `linearCombination` and `customColvar` at first, and they are supposed to reuse all other CVCs. In my opinion, all CVCs should be reusable. Maybe...

I just doubt if it is really necessary to distribute the CVCs to different threads. On one hand, if the thread for CVC_A takes longer time to finish, then the...

> The main use case for distributing CVCs over threads is that of multiple, expensive CVCs of similar computational cost. It is hard to know how widespread it is, but...

I am looking into ways to parallelize the computation of CVCs even if there are interdependencies. With the dependencies the CVCs are in a compute graph. A way to parallelize...

There should be an additional reusability improvement about applying biasing force only to a single value of a vector CV, so that we can safely compute some CVs in a...

@zwpku I am also working on a new NAMD interface that supports GPU-resident calculations, and I also use libtorch as an example. Based on my experience, it depends on how...

@zwpku The RMSD is something special. I don't think it requires to calculate the derivative of the rotation matrix $R(x,x_\mathrm{ref})$ with respect to $x$ or $x_\mathrm{ref}$. You can see "The...

@zwpku I attach a configuration of binding free-energy (BFEE) calculation here for your reference. ``` eulerTheta { atoms { indexGroup ligand centerReference on rotateReference on centerToOrigin on enableFitGradients on fittingGroup...

> Can someone tell me which commit of LAMMPS source code this was tested against? > > I'm finding that if I run `./update_colvars_code.sh` against LAMMPS commit `a74500` (current as...