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gaussian
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Table of Contents
Gaussian Tutorial
work by yanjun
* red：/home/zhangyj/rotation_work/NMR_chemical_shift
* 目录里有3个目录animo_acid/，small_molecule/和scripts/，对应着氨基酸和小分子两部分的工作和脚本
Installation
Sync the directory in olive:/home/xuelab/g16. There is no need for compilation.
Note that, the file g16a03avx2.sh shall be modified for server marine and green, whose CPU brand is AMD
Just uncomment the line # export PGI_FASTMATH_CPU=sandybridge.
Usage
Add the following line to your .bashrc
source /home/usr/share/g16/g16a03avx2.sh
or to .cshrc
source /home/usr/share/g16/g16a03avx2.csh
gaussian.1764393020.txt.gz · Last modified: 2025/11/29 05:10 by zhangyk
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