ucas-workshop:“理论与计算化学”研讨会部分的材料
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2021-05-10
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ucas-workshop-master.zip （58个子文件） 
ucas-workshop-master images 
home-new.png 61KB home.png 53KB home-new-python.png 39KB hello-world.png 51KB hierarchical_design_image.png 184KB new-python.png 37KB Session5-NEMD 
Alkane_Viscosity.ipynb 19KB data 
nemd-octane.txt 122KB in.nemd 3KB utils 
sllod.pdf 23KB sllod.png 44KB alkanes.py 2KB __init__.py 31B strain-rate.png 56KB opls-ar.xml 2KB Session1-MoSDeF_Tutorial Building_an_Alkane.ipynb 19KB ch2.pdb 584B Intro_to_MoSDeF.ipynb 11KB utils heinz2008.xml 2KB in.short-eq 348B tip3p.xml 667B xyz_to_pdb.py 109B Workflow_Example.ipynb 5KB Intro_to_Jupyter.ipynb 6KB Session4-Monte_Carlo src relax.cpp 4KB ljbox.py 954B compile.sh 80B mc.py 3KB __init__.py 87B io.hpp 3KB neighbor.hpp 3KB main.h 2KB energy.hpp 6KB forcefield.py 802B run.cpp 3KB Monte_Carlo.ipynb 9KB extras mdeq.dat 74B md_routines.py 17KB md-lj.ipynb 38KB .gitignore 29B Session3-Atomistic_MD Alkane_Water_Mixture.ipynb 10KB SPC_E_Water.ipynb 19KB Bulk_Alkanes.ipynb 14KB utils spce.xml 646B spce-diagram.png 48KB npt-mix.mdp 2KB __init__.py 35B h2o.pdb 590B ch2.pdb 584B molecules.py 1KB npt-water.mdp 2KB spce-alkane.xml 2KB npt-alkane.mdp 2KB spce-table.png 27KB Session2-LJ_MD LJ-MD.ipynb 6KB cell_list.png 159KB LJ-MD-Walkthrough.ipynb 23KB README.md 2KB资源评论
