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Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
;Pull code
pull = yes
pull_ncoords = 1
pull_ngroups = 2
pull_group1_name = Chain_A
pull_group2_name = Chain_B
pull_coord1_type = umbrella
pull_coord1_geometry = distance
pull_coord1_dim = N N Y
pull_coord1_groups = 1 2
pull_coord1_start = yes
pull_coord1_rate = 0.01 ;0.01 nm per ps
pull_coord1_k = 1000 ; kJ mol^-1 nm^-2
Umbrella Sampling
; Pull code
pull = yes
pull_ncoords =1
pull_ngroups =2
pull_group1_name = Chain_A
pull_group2_name = Chain_B
pull_coord1_type = umbrella
pull_coord1_geometry = distance
pull_coord1_dim =NNY
pull_coord1_groups = 1 2
pull_coord1_start = yes
pull_coord1_rate = 0.0 ; restrain in plane
pull_coord1_k = 1000
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
Umbrella Sampling
PMF (kcal/mol)
winner
PMF (kcal/mol)
PMF (kcal/mol)
winner
PMF (kcal/mol)
SMD
trajectory
Biasing potential:
Choice of Dt:
Weighted Histogram Analysis Method
P0i(x), i = 1,2,…,M: overlapping
local distributions
Underlying potential:
U0(x) = -kBT ln P0(x)
To reconstruct P0(x) from P0i(x) (i=1,2,…,M)