slochower/smirnoff-host-guest-manuscript

Issues

• Update this manuscript's thumbnail

  #61 opened 5 years ago by vincerubinetti
  1

• Align or expand discussion on glucose monomer penetration

  #20 opened 5 years ago by slochower
  1

• Update all reported statistics for GAFF v2.1

  #31 opened 5 years ago by slochower
  1

• Discussion points

  #21 opened 5 years ago by slochower
  2

• Make "by-orientation" statistics table

  #10 opened 5 years ago by slochower
  0

• JDC comments meta issue

  #29 opened 5 years ago by slochower
  1

• Refine language around "fewer parameters" claims

  #51 opened 5 years ago by slochower
  1

• Update tables with CSV link and SMILES

  #42 opened 5 years ago by slochower
  1

• Update figure legends and labels with additional information

  #46 opened 5 years ago by slochower
  1

• Update GAFF v2.1 statistics in the text

  #47 opened 5 years ago by slochower
  1

• Consider adding discussion of Kendall's tau

  #49 opened 5 years ago by slochower
  1

• Clean up table headers and column merging

  #56 opened 5 years ago by slochower
  0

• Update SI figure captions with letter numbering

  #50 opened 6 years ago by slochower
  0

• [WIP] LPW comments meta issue

  #35 opened 6 years ago by slochower
  0

• Add figure of enthalpy vs. entropy

  #43 opened 6 years ago by slochower
  0

• Be more specific about "fewer parameters"

  #33 opened 6 years ago by slochower
  0

• Update SI table with CIs instead of SEMs

  #32 opened 6 years ago by slochower
  0

• Consider dual labeling the axes with Kd [concentration]

  #24 opened 6 years ago by slochower
  1

• Revert to pandoc-fignos

  #27 opened 6 years ago by slochower
  1

• DLM comments meta issue

  #25 opened 6 years ago by slochower
  0

• Detailed listing of SMIRNOFF99Frosst parameterization

  #8 opened 6 years ago by slochower
  1

• GAFF v2.1 citation

  #7 opened 6 years ago by slochower
  2

• Document or state as claim GAFF v2.1 produces much more rigid structures

  #19 opened 6 years ago by slochower
  2

• Typos

  #18 opened 6 years ago by slochower
  1

• Include all {group}-containing guests in the "highlights" plots

  #17 opened 6 years ago by slochower
  1

• Clarify the meaning of "poor sampling during the bound state"

  #16 opened 6 years ago by slochower
  1

• Move equation for ΔG for each orientation to the methods section

  #15 opened 6 years ago by slochower
  1

• Clarify why one isomer was chosen for 1-methylammonium guests

  #14 opened 6 years ago by slochower
  1

• Update font size in RMSD plots

  #12 opened 6 years ago by slochower
  1