extendedLagrangian for non-scalar colvar

From: Jerome Karp (jerome.karp_at_med.einstein.yu.edu)
Date: Thu Dec 10 2015 - 10:45:27 CST

Dear NAMD users,

I am trying to use the extendedLagrangian feature for a non-scalar colvar
(specifically, the "cartesian" colvar new to NAMD 2.11). When I do this,
though, I get this error message: "colvars: Trying to assign a colvar value
with type "scalar number" to one with type "n-dimensional vector"." Is
this because the extendedLagrangian only works for a scalar colvar? If so,
is there a way to use an extendedLagrangian for each coordinate of an atom
(i.e., add a fictitious particle corresponding to each of the x, y, and z
of a given atom)? It seems like the only way to get coordinates of an atom
as a colvar is using the cartesian colvar, or use the distanceVec colvar
with one of the groups being a dummy atom; in either case, the colvar is a
non-scalar, so that wouldn't work.

Thank you for any help you can provide.

Jerry Karp

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