Jérôme Hénin
Jérôme Hénin
This is needed for correct handling of moving restraints (continuous, using targetNumSteps) that don't begin at step 0.
useful for restraint free energy perturbation: only efficient use of targetForceExponent. Draft because documentation is TODO. Closes #353
Right now targetForceExponent in restraints smoothes the lambda dependence of the force constant according to: kλ=k0+λ^α(k1−k0) , where k0, kλ, and k1 are the initial, current, and final values of...
The minimum image code found in `position_distance()` assumes angles close to 90°. In one example, it fails with an angle at 72° and a distance a little smaller that the...
When creating a colvar that requires reading a PDB file, some background operation (possibly the creation of a temporary molecule) cause the camera viewpoint to be reset. It would be...
In a first stage, these may be cvc objects that are thin wrappers around other cvcs and only implement getting the values, not applying forces.
I think histogramGrid is useful, and I would like to make it easier to use, and adopt it for ABF (and potentially metaD as well). A plan for that: 1....
Especially histogram. Possibly ABF.
Mainly in biases that act on (often) one and (sometimes) several colvars. One option to implement: a version of get_keyval that accepts two spellings / versions of the key.