2021-03-12 WBO/Impropers meeting notes

Owned by Pavan Behara
Last updated: Feb 15, 2022 by Diego Nolasco (Deactivated)
1 min read

Participants:

@Christopher Bayly

@David Mobley

@Pavan Behara

@Trevor Gokey

@Simon Boothroyd

@Jessica Maat (Deactivated)

 

Discussion:

  • Make sure to use the average improper angle, not improper angle calculated in a single way

  • Do a check of :

    • Improper applied three fold

    • Improper applied using the avg. improper angle

    • See if they are mathematically equivalent

  • Categorize the grid optimization datasets by planar, flat and intermediate (DM suggestion)

    • Try to come up with parameters based on these categorizations

    • Perform a fit on these

  • CB suggests looked at urea and seeing a potential around 3-5 kcal/mol and compare to amides which have a squishy improper angle

  • SB suggests try labeling the impropers with current FF and use these as a starting point for developing impropers

  • Redo example of wbo vs improper barrier, see if there is a correlation

    • start with a small example

    • see how torsion, valence and improper angles correlate

  • Try to do a refit for a specific chemistry

    • refit the torsion, improper and valence simultaneously

    • select maybe, sulfur improper, then check which molecules in grid opt and torsion dataset its applied, use these as targets for a refit

Â