标题: 求助：关于AWH设置的一些问题 [打印本页] 作者Author: wanzongliang 时间: 2023-11-8 09:12 标题: 求助：关于AWH设置的一些问题 最近学习了关于pull指令中AWH的模拟，想请教一下各位老师，我不明白在pull可以用pull-coord1-dim设置不同维度的牵引，但awh的维度用awh1-ndim设置和pull一样的维度的时候，系统会出现报错，意思是说在awh每设置一个维度需要一个对应的pull-ncoods，但我只有一个拉动的坐标如何在xy方向上应用awh进行在平面上的拉动，是需要xy方向上分别拉动吗？
pull = yes ; The reaction coordinate (RC) is defined using pull coordinates.
pull-ngroups = 1 ; The number of atom groups needed to define the pull coordinate.
pull-ncoords = 1 ; Number of pull coordinates.
pull-nstxout = 10000 ; Step interval to output the coordinate values to the pullx.xvg.
pull-nstfout = 10000 ; Step interval to output the applied force (skip here).
pull-group1-name = Li ; Name of pull group 1 corresponding to an entry in an index file.
;pull-group2-name = SO3 ; Same, but for group 2.
pull-coord1-origin = 0.0 0.0 1.4
pull-coord1-groups = 0 1 ; Which groups define coordinate 1? Here, groups 1 and 2.
pull-coord1-geometry = direction-periodic ; How is the coordinate defined? Here by the COM distance.
pull-coord1-vec = 1.0 1.0 1.0
pull-coord1-dim = Y Y N
pull-coord1-start = yes
pull-coord1-type = external-potential ; Apply the bias using an external module.
pull-coord1-potential-provider = AWH ; The external module is called AWH!
awh = yes ; AWH on.
awh-nstout = 100000 ; Step interval for writing awh*.xvg files.
awh-nbias = 1 ; One bias, could have multiple.
awh1-ndim = 1 ; Dimensionality of the RC, each dimension per pull coordinate.
awh1-dim1-coord-index = 1 ; Map RC dimension to pull coordinate index (here 1-->1)
awh1-dim1-start = 0.02 ; Sampling interval min value (nm)
awh1-dim1-end = 3.70 ; Sampling interval max value (nm)
awh1-dim1-force-constant = 150000 ; Force constant of the harmonic potential (kJ/(mol*nm^2))
awh1-dim1-diffusion = 5e-5 ; Estimate of the diffusion (nm^2/ps)
;awh1-dim2-coord-index = 1 ; Map RC dimension to pull coordinate index (here 1-->1)
;awh1-dim2-start = 0.02 ; Sampling interval min value (nm)
;awh1-dim2-end = 3.40 ; Sampling interval max value (nm)
;awh1-dim2-force-constant = 150000 ; Force constant of the harmonic potential (kJ/(mol*nm^2))
;awh1-dim2-diffusion = 5e-5 ; Estimate of the diffusion (nm^2/ps)
awh-share-multisim = yes ; Share bias across simulations
awh1-share-group = 1 ; Non-zero share group index
awh1-equilibrate-histogram = yes ; Ensure histogram is close to target before decreasing the update size
上述是我的pull代码，如果我在awh上只拉动一个维度是可以的，但我加入注释掉的部分就会出现报错，请问我在pull上设置了俩个方向pull-coord1-dim = Y Y N，在awh设置一个维度是拉动的俩个维度还是只有一个维度呢？