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Update README.md
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supernova4869 authored Dec 19, 2022
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Expand Up @@ -11,14 +11,14 @@ Made by Supernova (https://www.zhihu.com/people/zhang-jia-xing-42-34)
4. 重命名末端羧基O, 将DS输出的OCT[12]改为OC[12]

## Usage
- Usage 0: pdb_cleaner # 直接查看此帮助
- Usage 0: pdb_cleaner # 直接查看此帮助
- Usage 1: pdb_cleaner input.pdb output.pdb
- Usage 2: pdb_cleaner input.pdb # 默认输出到new.pdb
- Usage 2: pdb_cleaner input.pdb # 默认输出到new.pdb

## Examples

```bash
# get pdb file prepared by DS
pdb_cleaner test.pdb
# get test.pdb file prepared by DS
pdb_cleaner test.pdb # generates new.pdb
gmx pdb2gmx -f new.pdb
```

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