MD trajectories
收藏科学数据银行2024-09-20 更新2026-04-23 收录
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https://www.scidb.cn/detail?dataSetId=ef8582295c294653bc760f5a5ba961c5
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资源简介：
The corresponding files containing the fitted correlation function and the vector histograms trajectory for ubiquitin, GB3 and ribonuclease H are available as supplementary files for the readers who wish to perform the analysis. After installation of SpinRelax (https://github.com/zharmad/SpinRelax.), a typical input line to request 3 parameters optimization is the following:>python calculate-relaxation-multi-field.py -f ./rotdif-10ns_fittedCt.dat -D 4.36 –aniso 1.3 –zeta 0.89 --distfn rotdif-10ns_vecHistogram.npz –opt Diso,zeta,rsCSA R1_Ub.txt R2_Ub.txt NOE_Ub.txt
针对泛素（ubiquitin）、GB3以及核糖核酸酶H（ribonuclease H）的拟合关联函数与矢量直方图轨迹的相关文件，可供希望开展此类分析的读者作为补充文件获取。在完成SpinRelax（https://github.com/zharmad/SpinRelax）的安装后，用于请求进行3参数优化的典型输入命令如下：>python calculate-relaxation-multi-field.py -f ./rotdif-10ns_fittedCt.dat -D 4.36 –aniso 1.3 –zeta 0.89 --distfn rotdif-10ns_vecHistogram.npz –opt Diso,zeta,rsCSA R1_Ub.txt R2_Ub.txt NOE_Ub.txt
提供机构：
Claude Bernard University Lyon 1
创建时间：
2024-09-19
