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9 Documents visible to you, out of a total of 9

Testing

Test Project (dummy)

dummy ifle fo rtesting file uplad and nbviewer

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: No Investigations

Studies: No Studies

Assays: No Assays

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Created: 8th Oct 2021 at 13:09

SIMULATION_V1.5

Simulation Foundries

Scripts and Input Files for Simulation V1.5

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: 1 hidden item

Studies: Simulation Foundry for Methanol-Water Mixtures

Assays: Simulation Version 1.5

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Created: 24th Oct 2019 at 09:25, Last updated: 23rd Mar 2020 at 15:54

Results

Simulation Foundries

Overview of the results obtained from the Simulation Foundry.

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: No Investigations

Studies: No Studies

Assays: No Assays

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Created: 24th Oct 2019 at 09:42, Last updated: 7th Nov 2019 at 12:28

QualityControl

Simulation Foundries

Overview of the quality control checks obtained from the Simulation Foundry.

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: No Investigations

Studies: No Studies

Assays: No Assays

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Created: 24th Oct 2019 at 09:43, Last updated: 7th Nov 2019 at 12:28

KNOWN ISSUES

Simulation Foundries

This is a list of errors that can be produced if the Simulation Foundry is not used correctly - the messages are cryptic, hopefully the file is helpful to some.

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: 1 hidden item

Studies: Simulation Foundry for Methanol-Water Mixtures

Assays: Preparation

Download

Created: 24th Oct 2019 at 08:51, Last updated: 7th Nov 2019 at 12:28

Manual V1.5

Simulation Foundries

Manual to Simulation Foundry Version 1.5.

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: 1 hidden item

Studies: Simulation Foundry for Methanol-Water Mixtures

Assays: Preparation

Download

Created: 24th Oct 2019 at 08:55, Last updated: 7th Nov 2019 at 12:28

ANALYSIS_V1.5

Simulation Foundries

Scripts and Input Files for Analysis V1.5

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: 1 hidden item

Studies: Simulation Foundry for Methanol-Water Mixtures

Assays: Analysis Version 1.5

Download

Created: 24th Oct 2019 at 09:34, Last updated: 7th Nov 2019 at 12:28

oplsaa.ff

Simulation Foundries

OPLSAA force field used by GROMACS on the BINAC Supercomputer (chem/gromacs/5.1.4-gnu-4.9, https://wiki.bwhpc.de/e/Category:BwForCluster_BinAC )

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: 1 hidden item

Studies: Simulation Foundry for Methanol-Water Mixtures

Assays: Preparation

Download

Created: 24th Oct 2019 at 09:38, Last updated: 7th Nov 2019 at 12:28

DirectoryStructure

Simulation Foundries

Screenshot of the directory structure required for the Simulation Foundry.

Creator: Gudrun Gygli

Submitter: Gudrun Gygli

Investigations: 1 hidden item

Studies: Simulation Foundry for Methanol-Water Mixtures

Assays: Preparation

Download

Created: 7th Nov 2019 at 11:59, Last updated: 7th Nov 2019 at 12:28

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