lennard... at gmail.com
Tue Nov 28 16:52:39 CET 2017
I am currently trying to understand parts of the code so that I can adjust
it for my needs, but I am somehow stucked on how CP2K calculates the forces
acting on particles, more precisely, how cp2k evaluates the DISTANCE
FUNCTION with given TARGET_VALUE and TARGET_GROWTH.
In colvar_methods.F, I think everything is still quite clear for me and as
far as I understood it, the code is basically computing the forces f_i,
f_j, f_k and f_l and adds them to the colvar.dsdr.
But what comes next? I would have expected that the code somehow makes use
of an harmonic potential which is added to the potential energy surface.
But instead -- as far as I understood it -- the program makes a call to the
subroutine get_clv_force (in colvar_utils.F), which computes the forces of
the collective variables and a metric tensor making use of the for me very
unknown "Wilson-Eliashevich Matrix".
I have probably a lot of missunderstandings regarding how the codes work,
and I would appreciate clarifications very much
With best wishes
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