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Commits on Aug 23, 2022

• Update README.md

  ajaymur91

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Commits on Aug 19, 2022

• Update PC.itp

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Commits on Jul 26, 2022

• Update README.md

  ajaymur91

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• fix CLIPS.gif

  ajaymur91

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• Update README.md

  ajaymur91

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• fix CLIPS.gif

  ajaymur91

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Commits on May 20, 2022

• Update README.md

  ajaymur91

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• Update README.md

  ajaymur91

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Commits on Apr 14, 2022

• ADD PC and ACN solvents

  

  Ajay Muralidharan

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Commits on Jan 23, 2022

• remove unnecessary DPOSRES line

  ajaymur91

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• remove unnecessary DPOSRES line

  ajaymur91

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Commits on Jan 9, 2022

• Update README.md

  ajaymur91

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• Update Readme

  ajaymur91

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Commits on Jan 5, 2022

• cut off initial 10% of trajectory during analysis

  ajaymur91

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• set low kappa for equilibration step

  ajaymur91

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• optimize pace, set barrier=100kT, upper wall=400000

  ajaymur91

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• coulomb cutoff's and PACE fix

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Commits on Jan 4, 2022

• optimize wall and start location

  ajaymur91

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• set dt =0.001 fs

  ajaymur91

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• optimize convergence

  ajaymur91

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• NSOLV.sh : set Rfill=0.9 nm

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Commits on Jan 3, 2022

• optimize convergence

  ajaymur91

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• add sampling time variable (default=10ns)

  ajaymur91

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• add sampling time variable (default=10ns)

  ajaymur91

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• Temperature variable treatment in analysis

  ajaymur91

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Commits on Jan 2, 2022

• README.md update

  ajaymur91

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• add animation

  ajaymur91

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• rm help.sh

  ajaymur91

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• plots

  ajaymur91

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• plots

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• plots

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• plots

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• final

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• final

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• set OPES PACE=25

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