diff --git a/MindSPONGE/examples/README.md b/MindSPONGE/examples/README.md index cb6ec7c0e95abb5bfe2a24c41e9edd6fab3dc369..4c0d86f7e60efe3f31f9f2554beadb3fc6ad11cd 100644 --- a/MindSPONGE/examples/README.md +++ b/MindSPONGE/examples/README.md @@ -53,46 +53,37 @@ python main.py --i /path/NVT_290_10ns.in \ ### Script and Sample Code ```shell -├── sponge - ├── README.md - ├── main.py # launch Simulation for MindSPONGE - ├── main_poly.py # launch Simulation for MindSPONGE - ├── md - ├── space - ├── md_information.py # save md information module - ├── system_information.py # subclass of md information - ├── partition - ├── neighbor_list.py # neighbor_list module - ├── control - ├── langevin_liujian_md.py # langevin_liujian_md module - ├── mc_baro.py # Monte Carlo pressure control method - ├── bd_baro.py # Berendsen pressure control method - ├── crd_molecular_map.py # molecular map module - ├── potential - ├── bond.py # bond module - ├── angle.py # angle module - ├── dihedral.py # dihedral module - ├── nb14.py # nb14 module - ├── lennard_jones.py # lennard_jones module - ├── particle_mesh_ewald.py # particle_mesh_ewald module - ├── restrain.py # restrain module - ├── simple_constrain.py # simple constrain module - ├── vatom.py # virtual atoms - ├── simulation.py # MindSPONGE simulation - ├── simulation_poly.py # MindSPONGE simulation for polypeptide +|-- README.md +|-- README_CN.md +|-- mindsponge_numpy.md +|-- claisen_rearrangement +| |-- data +| |-- src +| |-- main.py +| |-- simulation_cybertron.py +|-- covid +| |-- data +| | |-- deltaace2.parm7 +| | |-- deltaace2.rst7 +| | |-- s1ace2.parm7 +| | |-- s1ace2.rst7 +| |-- scripts +| | |-- run_covid.sh +| |-- src +| |-- main.py +| |-- run_npt.py +|-- polypeptide + |-- README_CN.md + |-- data + | |-- NVT_290_10ns.in + | |-- WATER_ALA.parm7 + | |-- WATER_ALA_350_cool_290.rst7 + |-- scripts + | |-- run.sh + |-- src + |-- main.py ``` -### Simulation - -```shell -python main.py --i /path/NVT_290_10ns.in \ - --amber_parm /path/WATER_ALA.parm7 \ - --c /path/WATER_ALA_350_cool_290.rst7 \ - --o /path/ala_NVT_290_10ns.out -``` - -Simulation result will be stored in the specified .out file. - ## Result After training, the following results are stored in `ala_NVT_290_10ns.out`: diff --git a/MindSPONGE/examples/README_CN.md b/MindSPONGE/examples/README_CN.md index f4b86c2ed38ad65b49884a7df883d8e418a1b44d..370ae60f98964c0ba5d9ed007da2ea4a96784aa4 100644 --- a/MindSPONGE/examples/README_CN.md +++ b/MindSPONGE/examples/README_CN.md @@ -53,43 +53,35 @@ python main.py --i /path/NVT_290_10ns.in \ ### 脚本和示例代码 ```shell -├── MindSPONGE - ├── main.py # launch Simulation - ├── main_poly.py # launch Simulation for polypeptide - ├── md - ├── space - ├── md_information.py # save md information module - ├── system_information.py # subclass of md information - ├── partition - ├── neighbor_list.py # neighbor_list module - ├── control - ├── langevin_liujian_md.py # langevin_liujian_md module - ├── mc_baro.py # Monte Carlo pressure control method - ├── bd_baro.py # Berendsen pressure control method - ├── crd_molecular_map.py # molecular map module - ├── potential - ├── bond.py # bond module - ├── angle.py # angle module - ├── dihedral.py # dihedral module - ├── nb14.py # nb14 module - ├── lennard_jones.py # lennard_jones module - ├── particle_mesh_ewald.py # particle_mesh_ewald module - ├── restrain.py # restrain module - ├── simple_constrain.py # simple constrain module - ├── vatom.py # virtual atoms - ├── simulation.py # MindSPONGE simulation - ├── simulation_poly.py # MindSPONGE simulation for polypeptide -``` - -### 模拟过程 - -启动模拟过程,运行如下命令: - -```shell -python main_poly.py --i /path/NVT_290_10ns.in \ - --amber_parm /path/WATER_ALA.parm7 \ - --c /path/WATER_ALA_350_cool_290.rst7 \ - --o /path/ala_NVT_290_10ns.out +|-- README.md +|-- README_CN.md +|-- mindsponge_numpy.md +|-- claisen_rearrangement +| |-- data +| |-- src +| |-- main.py +| |-- simulation_cybertron.py +|-- covid +| |-- data +| | |-- deltaace2.parm7 +| | |-- deltaace2.rst7 +| | |-- s1ace2.parm7 +| | |-- s1ace2.rst7 +| |-- scripts +| | |-- run_covid.sh +| |-- src +| |-- main.py +| |-- run_npt.py +|-- polypeptide + |-- README_CN.md + |-- data + | |-- NVT_290_10ns.in + | |-- WATER_ALA.parm7 + | |-- WATER_ALA_350_cool_290.rst7 + |-- scripts + | |-- run.sh + |-- src + |-- main.py ``` ## 结果