From: @jiahongqian Reviewed-by: @ljl0711,@wang_zi_dong Signed-off-by: @ljl0711pull/14173/MERGE
| @@ -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) | - [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) | - [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) | - [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) | - [Community](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/community) | ||||
| @@ -83,6 +83,7 @@ | |||||
| - [高性能计算](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/hpc) | - [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) | - [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) | - [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) | - [社区](https://gitee.com/mindspore/mindspore/tree/master/model_zoo/community) | ||||
| @@ -20,7 +20,7 @@ This example demonstrates how to perform high-performance molecular dynamics sim | |||||
| ## Dataset | ## Dataset | ||||
| There are three inputs for the example, property file`NVT_290_10ns.in`, topology file `ala.parm7` and coordinates file `ala_NVT_290_10ns.out`, respectivelly. | |||||
| There are three inputs for the example, property file `NVT_290_10ns.in`, topology file `ala.parm7` and coordinates file `ala_NVT_290_10ns.out`, respectivelly. | |||||
|  |  | ||||
| @@ -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: | After installing MindSpore via the official website, you can start running as follows: | ||||
| ```shell | ```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 Description | ||||
| ### Script and Sample Code | ### 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 | ### Training Process | ||||
| ```shell | ```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". | Training result will be stored in the specified file, which ends with ".out". | ||||