Dear gmx-users,
When I compute with gromacs-5.1 relative free energies using mixed
topologies (i.e. by setting typeA, typeB, bond kA, kB ant etc) I see
that some undocumented value "dVremain/dl" is printed in log- and xvg-files.
Please, clarify the exact meaning of the "dVremain/dl" quantity. How it
is used in dG computation?
================== Some Thoughts ===================
Playing with different setup by setting parameters fep-lambdas,
coul-lambdas, vdw-lambdas and bonded-lambdas, I figured out that
dVremain/dl of Setup-1 (when set only fep-lambdas) is equal to sum of
all dV/dl components of Setup-2 (when all coul-lambdas, vdw-lambdas and
bonded-lambdas are set explicitly):
dVremain/dl(1) = Vcoul/dl(2) + dVvdw/dl(2) + dVbonded/dl(2)
Setup-1)
# if in MDP-file
; coul-lambdas = 0.0 0.10
; vdw-lambdas = 0.0 0.10
; bonded-lambdas = 0.0 0.10
fep-lambdas = 0.0 0.10
# then
dVremain/dl
1.52124e+03
#endif
Setup-2)
# if in MDP-file
coul-lambdas = 0.0 0.10
vdw-lambdas = 0.0 0.10
bonded-lambdas = 0.0 0.10
fep-lambdas = 0.0 0.10
# then
dVremain/dl dVcoul/dl dVvdw/dl dVbonded/dl
0.00000e+00 1.56939e+03 -6.97050e+01 2.15596e+01
#endif
=======================================================
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