[gmx-users] Com pulling in reverse Z direction in SMD simulation..
Kalyanashis
kalyan.chem.in at gmail.com
Thu Apr 24 11:22:34 CEST 2014
Dear all,
I am doing SMD simulation of a enzyme system and I have given the pull
option in Z direction. The com pulling options are given below,
;COM pulling
pull = umbrella
pull_geometry = distance
pull_dim = N N Y
pull_r1 = 1
pull_r0 = 1
;pull_constr_tot = 1e-6
pull_start = yes
pull_nstxout = 10
pull_nstfout = 1
pull_ngroups = 1
;name of reference group
pull_group0 = Protein
;pull_weights = 0
;name of pull group
pull_group1 = UNK
;pull_weights = 0
pull_vec1 = 0.0 0.0 -1
;ref. distance at t=0
;pull_init1 = -2.4477384 -1.0229216 -1.5900776
;rate of change of ref. gr. [nm/ps]
pull_rate1 = 0.0005
;force constant [KJ mol^-1 nm^-2]
pull_k1 = 1586.747
;pull_kB1 =
Please kindly tell me, how can I do the same calculation in reverse Z
direction??
Thank you so much,
Kalyan....
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