rid-kit
Reinforced dynamics
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최종 버전 다운로드 (.zip)- README.txt
- mirror_gitee.yml
- pipy_release.yml
- test.yml
- README.txt
- mcmc_ala_1cv.png
- mcmc_ala_2cv.png
- rid_workflow.jpg
- .gitkeep
- index.rst
- installation.md
- minikube.md
- submit.md
- conf.py
- index.rst
- install.md
- install_dp.md
- mcmc_configuration.md
- prepare_files.md
- rid_configuration.md
- rid_download.md
- rid_machine.md
- tutorial.ipynb
- tutorial.md
- make.bat
- Makefile
- requirements.txt
- ala2.gro
- ala2.top
- atomtypes.atp
- cmap.itp
- ffbonded.itp
- ffnonbonded.itp
- forcefield.doc
- forcefield.itp
- gb.itp
- ions.itp
- merged.arn
- merged.c.tdb
- merged.hdb
- merged.n.tdb
- merged.r2b
- merged.rtp
- merged.vsd
- nbfix.itp
- old_c36_cmap.itp
- spc.itp
- spce.itp
- tip3p.itp
- tip4p.itp
- watermodels.dat
- npt.gro
- topol.top
- colvar
- conf0.gro
- dp000.pb
- hfo2.top
- index.ndx
- index.raw
- input.json
- make_index.sh
- plmpath.pdb
- type.raw
- rid_ala2.json
- rid_chignolin.json
- rid_hfo2.json
- install-linux-cn.sh
- machine_bohrium_k8s.json
- quick-start-postgres-stable-cn.yaml
- README.md
- tutorial.ipynb
- DeePFE.cpp
- gmx_exploration.dockerfile
- gmx_plumed.dockerfile
- gmx_tf.Dockerfile
- lmp_exploration_dp.dockerfile
- README.md
- tf_cpu.dockerfile
- tf_gpu.Dockerfile
- __init__.py
- command.py
- gmx_constant.py
- mdp.py
- trjconv.py
- __init__.py
- command.py
- lmp_constant.py
- __init__.py
- check_plumed.py
- make_plumed.py
- plumed_constant.py
- __init__.py
- command.py
- __init__.py
- graph.py
- __init__.py
- mol.py
- mol_dpdata.py
- __init__.py
- cli.py
- download.py
- explore.py
- info.py
- label.py
- main.py
- redim.py
- relabel.py
- reredim.py
- resubmit.py
- server.py
- submit.py
- train.py
- __init__.py
- loop.py
- __init__.py
- walker.py
- __init__.py
- freeze.py
- model.py
- train_net.py
- __init__.py
- adjust_trust_level.py
- label_stats.py
- mcmc_plot.py
- mcmc_run.py
- prep_data.py
- prep_exploration.py
- prep_label.py
- prep_rid.py
- prep_select.py
- recorder.py
- run_exploration.py
- run_label.py
- run_model_devi.py
- run_select.py
- run_train.py
- __init__.py
- cluster.py
- conf_select.py
- model_devi.py
- __init__.py
- blocks.py
- data.py
- exploration.py
- label.py
- mcmc.py
- selector.py
- __init__.py
- builder.py
- task.py
- machine_bohrium.json
- machine_bohrium_k8s.json
- machine_bohrium_k8s_mcmc.json
- machine_local_k8s.json
- machine_slurm_k8s.json
- machine_slurm_k8s_mcmc.json
- machine_slurm_local.json
- machine_slurm_local_mcmc.json
- rid_gmx_custom.json
- rid_gmx_dih.json
- rid_gmx_dis.json
- rid_gmx_dp.json
- rid_lmp_dp.json
- rid_lmp_gmx_dp.json
- rid_mcmc_cv_dih.json
- rid_mcmc_cv_dis.json
- rid_mcmc_path.json
- __init__.py
- estimator.py
- __init__.py
- command.py
- files.py
- format.py
- path.py
- set_config.py
- __about__.py
- __init__.py
- __main__.py
- constants.py
- main.py
- conf.gro
- topol.top
- conf.gro
- plumed.dat
- topol.top
- model_000.pb
- model_001.pb
- model_002.pb
- model_003.pb
- centers.out
- cls_sel.ndx
- cls_sel.out
- conf.gro
- conf.json
- cv_forces.out
- kappa.out
- plm.out
- plm_label.out
- plumed.dat
- rid.json
- topol.top
- traj_comp.xtc
- context.py
- test_adjust_trust_l.py
- test_prep_data.py
- test_prep_explore.py
- test_prep_label.py
- test_prep_rid.py
- test_prep_select.py
- test_recorder.py
- test_run_explore.py
- test_run_label.py
- test_run_select.py
- test_run_train.py
- utils.py
- context.py
- mocked_ops.py
- test_data.py
- test_exploration.py
- test_init-block.py
- test_iter-block.py
- test_label.py
- test_select.py
- .gitignore
- .readthedocs.yaml
- LICENSE
- README.md
- requirements.txt
- setup.py
// repository documentation
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