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0326 master sponge readme

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q00596439 2021-03-26 12:27:46 +08:00
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model_zoo/README.md
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@ -83,6 +83,7 @@ In order to facilitate developers to enjoy the benefits of MindSpore framework,
- [High Performance Computing](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc)
- [GOMO](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc/ocean_model/README.md)
- [Molecular_Dynamics](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc/molecular_dynamics/README.md)
- [SPONGE](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc/sponge/README.md)
- [Community](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/community)

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model_zoo/README_CN.md
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@ -83,6 +83,7 @@
- [高性能计算](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc)
- [GOMO](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc/ocean_model/README.md)
- [分子动力学](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc/molecular_dynamics/README.md)
- [SPONGE](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc/sponge/README.md)
- [社区](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/community)

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model_zoo/research/hpc/sponge/README.md
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@ -43,9 +43,12 @@ Topology file and coordinates file can be generated by `tleap` in `AmberTools` (
After installing MindSpore via the official website, you can start running as follows:
```shell
python main.py --i NVT_290_10ns.in --amber_parm ala.parm7 --c ala_350_cool_290.rst7 --o ala_NVT_290_10ns.out
python main.py --i /path/NVT_290_10ns.in --amber_parm /path/ala.parm7 --c /path/ala_350_cool_290.rst7 \
--o /path/ala_NVT_290_10ns.out
```
`path` is the path which stores input files.
## Script Description
### Script and Sample Code
@ -70,7 +73,7 @@ python main.py --i NVT_290_10ns.in --amber_parm ala.parm7 --c ala_350_cool_290.r
### Training Process
```shell
python main.py --i NVT_290_10ns.in --amber_parm ala.parm7 --c ala_350_cool_290.rst7 --o ala_NVT_290_10ns.out
python main.py --i ./NVT_290_10ns.in --amber_parm ala.parm7 --c ala_350_cool_290.rst7 --o ala_NVT_290_10ns.out
```
Training result will be stored in the specified file, which ends with ".out".