Known issues and bugs (@striketeam)
Team members interested in following/pursuing/raising issues (please add yourself if you’re missed):
striketeam: @Chapin Cavender @Chris Ringrose @Christopher Bayly @Daniel Cole @David Dotson @David Mobley @Diego Nolasco @Hyesu Jang @Jeffrey Wagner @Jessica Maat @John Chodera @Josh Mitchell @Joshua Horton @Lee-Ping Wang @Lorenzo D'Amore @Matt Thompson @Michael Gilson @Michael Shirts @Pavan Behara @Simon Boothroyd @Tobias Huefner @Trevor Gokey
Time horizon: On-going
Goals
List of FF issues raised by internal/external members
Halogenated compounds Discussion link: https://openforcefieldgroup.slack.com/archives/CKSHCE7SB/p1611592728000200 Brief summary: Large discrepancies with experiment for the COVID Moonshot on compounds containing a chloro group on aromatic scaffolds |
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Boron parameters in FF (Feature request and does not belong here???) Discussion link: https://openforcefieldgroup.slack.com/archives/C01HSKCUEBZ/p1615499784058000 Brief summary: Lack of parameters for Boron. |
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Amide issue Discussion link: https://openforcefieldgroup.slack.com/archives/CKSHCE7SB/p1596485145006600 Brief summary: High preference to non-planar amides using Parsley 1.2.0 |
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Sulfonic and phosphonic acids Discussion link: Brief summary: Bad O-S-O and O-P-O angles in sulfonic and phosphonic acids, need more coverage in training data. |
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Sulfoximine, sulfonimidamines (dataset coverage and does not belong here???) Discussion link: https://openforcefieldgroup.slack.com/archives/C0ZE3KUHJ/p1617385968001000 Brief summary: Dataset coverage |
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Problem chemistries from benchmark analysis by Thomas Fox, an industry partner. Additional analysis by Lorenzo D’Amore and Xavier Lucas Discussion link: https://openforcefieldgroup.slack.com/archives/C01BN0C5AKF/p1623935171007300 https://openforcefieldgroup.slack.com/archives/C01BN0C5AKF/p1623935450009200 https://openforcefield.atlassian.net/wiki/spaces/~954728248/pages/2110488578
Brief summary: RMSD analysis of the QM minimum energy conformer and MM optimized conformer with 1.3.0 | Observations of Thomas Fox:
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Cyclobutane is flat (not puckered) with 1.2.0, 1.3.0. | QM in green above (from PhalkEtOH dataset) 1.2.0 in magenta above 1.3.0 in cyan above |
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Nitrogen-oxygen bonds in constrained systems (like rings) might result in long bonds with lengthy MM runs Discussion link: https://openforcefield.atlassian.net/wiki/spaces/MEET/pages/2021228567 |
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Bicyclo pentane moieties difficult to converge with MM Discussion link: |
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