Dummy upload for arXiv:1506.09008 supplementary data
收藏Mendeley Data2024-03-27 更新2024-06-27 收录
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###Preamble### This upload contains initialization files and data for simulations reported in: https://arxiv.org/abs/1506.09008: Coarse-grained modelling of strong DNA bending II: Cyclization The initialization files allow a user to repeat the reported simulations using the oxDNA model. oxDNA is available for download from: https://dna.physics.ox.ac.uk/index.php/Main_Page. The use and meaning of the input and output files are documented extensively on this wiki. This is only a practice upload, and so only a small part of the total material is included. ###Organisation### Simulations are organised by system type. Folder DXXCYY corresponds to simulation of a cyclization system with Nd = XX and Nbp=YY, with the meaning of these symbols given in the text referenced above. "_seq" indicates simulation of a specific sequence, as listed in Table S1 of the reference. For each system, a "closed" and an "open" folder are present. These correspond to the two windows of umbrella sampling that were performed separately. ###Content### Within each folder are the necessary initialization files to run the simulations exactly as reported in the reference above, simply by calling oxDNA from within the folder, using "inputVMMC" as the input file. Also included are output files for a single realisation of the simulation. Note that the results in the reference above were all obtained from 5 independent replicas, using different initial conditions and different seeds. These can be (statistically) recreated simply by drawing random starting configurations from the single available traj_hist file.
### 前言 ###
本上传包包含对应下述论文中所述模拟实验的初始化文件与数据:https://arxiv.org/abs/1506.09008:《强DNA弯曲II的粗粒化建模:环化作用》。
这些初始化文件可帮助用户使用oxDNA(oxDNA)模型复现论文中报道的模拟实验。oxDNA模型可从https://dna.physics.ox.ac.uk/index.php/Main_Page下载。输入与输出文件的用途及含义已在该维基页面中进行了详尽说明。
本上传仅为演示用途,故仅包含全部素材的一小部分。
### 组织结构 ###
模拟实验按系统类型进行组织。文件夹DXXCYY对应Nd=XX、Nbp=YY的环化系统模拟,上述引用文献已对这些符号的含义进行了说明。后缀"_seq"表示对特定序列进行模拟,对应参考文献表S1中所列的序列。每个系统均包含"closed"与"open"两个文件夹,分别对应两次独立开展的伞形采样窗口。
### 内容 ###
每个文件夹内均包含可严格复现上述参考文献中所述模拟实验的必要初始化文件,只需在文件夹内调用oxDNA(oxDNA),并以"inputVMMC"作为输入文件即可运行。此外还包含单次模拟运行的输出文件。需注意,上述参考文献中的全部结果均来自5个独立模拟复本,采用了不同的初始条件与随机种子。只需从唯一可用的traj_hist文件中抽取随机初始构型,即可从统计意义上复现这些结果。
创建时间:
2023-06-28



