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标题: pull跨膜发现膜逐渐断裂 [打印本页]

作者
Author: zongshu 时间: 2025-7-29 18:00
标题: pull跨膜发现膜逐渐断裂
通过npt pull跨膜，发现膜逐渐断裂.以下是我的模拟代码
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pcoupl             =  berendsen ; Pressure coupling on in NPTberendsen
pcoupltype       = semiisotropic
tau_p             = 2.0                ; time constant, in ps
ref_p             = 1.0    1.0       ; reference pressure, in bar
compressibility    = 0    4.5e-5

pull_ncoords = 1

pull_ngroups = 2

pull_group1_name = PA_PC

pull_group2_name = MOL

pull_coord1_type = umbrella

pull_coord1_geometry = distance

pull_coord1_groups = 1 2

pull_coord1_dim = N N Y

pull_coord1_vec = 0.0 0.0 1.0

pull_coord1_rate = 0.02 ; 每 ps 向下移动 0.02 nm

pull_coord1_k = 1000 ; kJ mol⁻¹ nm⁻²，力常数

pull_coord1_start = yes

pull = yes

作者
Author: KazusaT 时间: 2025-7-30 20:04
膜逐渐断裂是什么意思？你是指像图片里这样膜分层了？

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