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Ubuntu环境下HTR：水合物分子模拟后处理程序

2023-08-23 18:11:28

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Ubuntu安装JDK环境

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sudo apt-get update
sudo apt-get install openjdk-8-jdk
java -version

# output:
# openjdk version "11.0.19" 2023-04-18
# OpenJDK Runtime Environment (build 11.0.19+7-post-Ubuntu-0ubuntu120.04.1)
# OpenJDK 64-Bit Server VM (build 11.0.19+7-post-Ubuntu-0ubuntu120.04.1, mixed mode, sharing)

安装HTR

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git clone git@github.com:XueerPiaoaPiao/HTR.git
cd HTR
bash makefile.sh
htr -h

测试

WSL Ubuntu测试

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# 格式
htr [track file path] [track file name] -o [O atom type] -b [chunk number]  
# 测试
htr /home/xxx/softwares/HTR/track-file/ 4600.lammpstrj -o 1 -b 10
# Total Time:1569

to HTR_lammpstrj

  • convert lammpstrj file to a trjfile of meet HTR: id type x y z
Tags: HTR Hydrate
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