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Commits on Mar 4, 2020

• Tune simulation parameters for stability

  jpotoff

  committedMar 4, 2020
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• cleanup jupyter notebook

  jpotoff

  committedMar 4, 2020
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• added OPLS-AA butane

  jpotoff

  committedMar 4, 2020
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Commits on Jan 7, 2020

• Merge pull request mosdef-hub#10 from ahy3nz/ua_custom_element

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  mattwthompson

  authoredJan 7, 2020
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• Remove extra nbconvert files

  mattwthompson

  committedJan 7, 2020
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• Merge pull request mosdef-hub#15 from ahy3nz/gomc

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  mattwthompson

  authoredJan 7, 2020
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Commits on Nov 22, 2019

• Change units from tiemstep to step

  ahy3nz

  committedNov 22, 2019
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Commits on Nov 21, 2019

• Include vapor pressure analysis

  ahy3nz

  committedNov 21, 2019
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• GOMC GEMC TraPPE ethane

  ahy3nz

  committedNov 21, 2019
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• Update notebook for more text

  ahy3nz

  committedNov 21, 2019
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Commits on Nov 20, 2019

• Basic analysis and reference

  ahy3nz

  committedNov 20, 2019
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• Update for simulations that will run

  ahy3nz

  committedNov 20, 2019
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• Delete LJ xml file

  ahy3nz

  committedNov 20, 2019
  9b74d71

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• Touch up notebook

  ahy3nz

  committedNov 20, 2019
  1bb0f65

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• first commit for LJ gomc

  ahy3nz

  committedNov 20, 2019
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Commits on Nov 4, 2019

• Do proper pair RDFs

  ahy3nz

  committedNov 4, 2019
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• Update for freud 2.0.0 syntax

  ahy3nz

  committedNov 4, 2019
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• Add installation instructions

  ahy3nz

  committedNov 4, 2019
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Commits on Oct 24, 2019

• Merge pull request mosdef-hub#11 from ahy3nz/openforcefield_ex

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  mattwthompson

  authoredOct 24, 2019
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• Merge pull request mosdef-hub#6 from ahy3nz/charmm-gui-ex

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  mattwthompson

  authoredOct 24, 2019
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• Clear notebook and remove other jupyter outputs

  mattwthompson

  committedOct 24, 2019
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Commits on Oct 18, 2019

• Merge pull request mosdef-hub#1 from rmatsum836/pore_example

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  mattwthompson

  authoredOct 18, 2019
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• Add markdown comments and labels to figure

  rmatsum836

  committedOct 18, 2019
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Commits on Oct 17, 2019

• Fix error handling and add verbosity to gmx mdrun

  rmatsum836

  committedOct 17, 2019
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Commits on Oct 15, 2019

• Smirnoff jupyternotebook

  ahy3nz

  committedOct 15, 2019
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• Attempt to catch AttributeError

  rmatsum836

  committedOct 15, 2019
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• Remove mtools dependency

  rmatsum836

  committedOct 15, 2019
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Commits on Oct 3, 2019

• Typo in text

  ahy3nz

  committedOct 3, 2019
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Commits on Jul 29, 2019

• Fix README code snippet

  rmatsum836

  committedJul 29, 2019
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• Add README

  rmatsum836

  committedJul 29, 2019
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Commits on Jul 19, 2019

• UA custom element example

  ahy3nz

  committedJul 19, 2019
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Commits on Jul 18, 2019

• Add try statement for calling GraphenePore class

  rmatsum836

  committedJul 18, 2019
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Commits on Jul 17, 2019

• Reduce steps in mdp file and fix dimensions for number density function

  rmatsum836

  committedJul 17, 2019
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• Fix path for reference data and remove -v from gmx mdrun

  rmatsum836

  committedJul 17, 2019
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Commits on Jul 16, 2019

• Ethane example using charmm-gui, mbuild, gmx, mdtraj

  ahy3nz

  committedJul 16, 2019
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