Datasets:

Kai-Zhu-2001
/

SelfTICA

Tags:

molecular-dynamics

enhanced-sampling

collective-variables

self-supervised-learning

graph-neural-networks

computational-chemistry

License:

Dataset card Files Files and versions

Commit History

Delete chignolin/run_biased_explore/rmsd+SelfTICA

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Kai-Zhu-2001 commited on Jun 12

Rename chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR to chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR.2

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Kai-Zhu-2001 commited on Jun 10

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Kai-Zhu-2001 commited on Jun 10

Rename chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR to chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR.1

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Kai-Zhu-2001 commited on Jun 10

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Kai-Zhu-2001 commited on Jun 10

Rename chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR to chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR.0

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Kai-Zhu-2001 commited on Jun 10

Rename chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.0.xtc to chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.xtc

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Kai-Zhu-2001 commited on Jun 10

Rename chignolin/run_biased_explore/rmsd/traj_comp.0.xtc to chignolin/run_biased_explore/rmsd/traj_comp.xtc

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Kai-Zhu-2001 commited on Jun 10

Delete chignolin/run_biased_explore/rmsd/traj_comp.2.xtc

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Kai-Zhu-2001 commited on Jun 10

Delete chignolin/run_biased_explore/rmsd/traj_comp.1.xtc

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Kai-Zhu-2001 commited on Jun 10

Delete chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.2.xtc

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Kai-Zhu-2001 commited on Jun 10

Delete chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.1.xtc

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Kai-Zhu-2001 commited on Jun 10

Rename calixarene/run_biased_gnn/DeepTDA/5A/COLVAR to calixarene/run_biased_gnn/DeepTDA/5A/COLVAR.2

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Kai-Zhu-2001 commited on Jun 10

Upload COLVAR

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Kai-Zhu-2001 commited on Jun 10

Rename calixarene/run_biased_gnn/DeepTDA/5A/COLVAR to calixarene/run_biased_gnn/DeepTDA/5A/COLVAR.1

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Kai-Zhu-2001 commited on Jun 10

Upload COLVAR

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Kai-Zhu-2001 commited on Jun 10

Rename calixarene/run_biased_gnn/DeepTDA/5A/COLVAR to calixarene/run_biased_gnn/DeepTDA/5A/COLVAR.0

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Kai-Zhu-2001 commited on Jun 10

Delete calixarene/run_biased_gnn/DeepTDA/4A/COLVAR.2

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Kai-Zhu-2001 commited on Jun 10

Upload COLVAR

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Kai-Zhu-2001 commited on Jun 10

Delete calixarene/run_biased_gnn/DeepTDA/4A/COLVAR.1

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Kai-Zhu-2001 commited on Jun 10

Delete calixarene/run_biased_gnn/DeepTDA/4A/COLVAR.0

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Kai-Zhu-2001 commited on Jun 10

Rename calixarene/run_biased_gnn/DeepTDA/4A/COLVAR to calixarene/run_biased_gnn/DeepTDA/4A/COLVAR.2

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Kai-Zhu-2001 commited on Jun 10

Upload COLVAR

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Kai-Zhu-2001 commited on Jun 10

Rename calixarene/run_biased_gnn/DeepTDA/4A/COLVAR to calixarene/run_biased_gnn/DeepTDA/4A/COLVAR.1

ae9387b
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Kai-Zhu-2001 commited on Jun 10

Upload COLVAR

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Kai-Zhu-2001 commited on Jun 10

Rename calixarene/run_biased_gnn/DeepTDA/4A/COLVAR to calixarene/run_biased_gnn/DeepTDA/4A/COLVAR.0

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Kai-Zhu-2001 commited on Jun 10

Delete tri-well/run_unbiased/0.6kbt

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Kai-Zhu-2001 commited on Jun 9

Rename chignolin/run_biased_explore/rmsd/traj_comp.xtc to chignolin/run_biased_explore/rmsd/traj_comp.2.xtc

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Kai-Zhu-2001 commited on Jun 5

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Kai-Zhu-2001 commited on Jun 5

Rename chignolin/run_biased_explore/rmsd/traj_comp.xtc to chignolin/run_biased_explore/rmsd/traj_comp.1.xtc

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Kai-Zhu-2001 commited on Jun 5

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Kai-Zhu-2001 commited on Jun 5

Rename chignolin/run_biased_explore/rmsd/COLVAR to chignolin/run_biased_explore/rmsd/COLVAR.2

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Kai-Zhu-2001 commited on Jun 5

Upload COLVAR

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Kai-Zhu-2001 commited on Jun 5

Rename chignolin/run_biased_explore/rmsd/COLVAR to chignolin/run_biased_explore/rmsd/COLVAR.1

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Kai-Zhu-2001 commited on Jun 5

Upload COLVAR

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Kai-Zhu-2001 commited on Jun 5

Rename chignolin/run_biased_explore/rmsd/traj_comp.xtc to chignolin/run_biased_explore/rmsd/traj_comp.0.xtc

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Kai-Zhu-2001 commited on Jun 5

Upload traj_comp.xtc

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Kai-Zhu-2001 commited on Jun 5

Rename chignolin/run_biased_explore/rmsd/COLVAR to chignolin/run_biased_explore/rmsd/COLVAR.0

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Kai-Zhu-2001 commited on Jun 5

Delete chignolin/run_biased_explore/rmsd/traj_pro.trr

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Kai-Zhu-2001 commited on Jun 5

Upload COLVAR

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Kai-Zhu-2001 commited on May 31

Delete .gitattributes

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Kai-Zhu-2001 commited on May 21

Rename chignolin/run_biased_explore/SelfTICA_shaw/COLVAR。2 to chignolin/run_biased_explore/SelfTICA_shaw/COLVAR.2

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Kai-Zhu-2001 commited on May 20

Rename chignolin/run_biased_explore/SelfTICA_shaw/COLVAR to chignolin/run_biased_explore/SelfTICA_shaw/COLVAR。2

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Kai-Zhu-2001 commited on May 20

Rename chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.xtc to chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.2.xtc

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Kai-Zhu-2001 commited on May 20

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Kai-Zhu-2001 commited on May 20

Rename chignolin/run_biased_explore/SelfTICA_shaw/COLVAR to chignolin/run_biased_explore/SelfTICA_shaw/COLVAR.1

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Kai-Zhu-2001 commited on May 20

Rename chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.xtc to chignolin/run_biased_explore/SelfTICA_shaw/traj_comp.1.xtc

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Kai-Zhu-2001 commited on May 20

Upload 2 files

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Kai-Zhu-2001 commited on May 20

Rename chignolin/run_biased_explore/SelfTICA_shaw/COLVAR to chignolin/run_biased_explore/SelfTICA_shaw/COLVAR.0

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Kai-Zhu-2001 commited on May 20

Upload COLVAR

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Kai-Zhu-2001 commited on May 20