From c5161001b5cd2ef75623ebf180696c34740a9a89 Mon Sep 17 00:00:00 2001 From: q00596439 Date: Fri, 26 Mar 2021 12:27:46 +0800 Subject: [PATCH] 0326 master sponge readme --- model_zoo/README.md | 1 + model_zoo/README_CN.md | 1 + model_zoo/research/hpc/sponge/README.md | 9 ++++++--- 3 files changed, 8 insertions(+), 3 deletions(-) diff --git a/model_zoo/README.md b/model_zoo/README.md index 45368c3f241..4229139731b 100644 --- a/model_zoo/README.md +++ b/model_zoo/README.md @@ -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) diff --git a/model_zoo/README_CN.md b/model_zoo/README_CN.md index 6f87ed75f42..fd173a949f9 100644 --- a/model_zoo/README_CN.md +++ b/model_zoo/README_CN.md @@ -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) diff --git a/model_zoo/research/hpc/sponge/README.md b/model_zoo/research/hpc/sponge/README.md index 67893ed2dcc..b4b4a92e783 100644 --- a/model_zoo/research/hpc/sponge/README.md +++ b/model_zoo/research/hpc/sponge/README.md @@ -20,7 +20,7 @@ This example demonstrates how to perform high-performance molecular dynamics sim ## 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. ![ALA Aqueous System](https://images.gitee.com/uploads/images/2021/0323/184453_4bd9b1a6_8142020.png "图片1.png") @@ -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".