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