Dear GMX users,
I am going to perform the two-dimensional umbrella sampling using a pair of
distances (the distance btw atoms A and B, C and B) in the restraints. Could
someone please tell whether I can use the current pull code as follows?
---------------------------------------------
; Pull code
pull = umbrella
pull_geometry = distance
pull_dim = Y Y Y
pull_start = no
pull_ngroups = 2
pull_group0 = B
pull_group1 = A ;restraint of distance btw A and B
pull_init1 = 2.7 ;equilibrium distance of A-B
pull_rate1 = 0.0
pull_k1 = 2000 ; kJ mol^-1 nm^-2
pull_group1 = C ;restraint of distance btw C and B
pull_init1 = 3.7 ;equilibrium distance of C-B
pull_rate1 = 0.0
pull_k1 = 2500 ; kJ mol^-1 nm^-2
pull_nstxout = 1000 ; every 2 ps
pull_nstfout = 1000 ; every 2 ps
-------------------------------------------------
Many thanks.
Mingjun--
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