Task list

[ramess101]

• [ ] Include bootstrapped uncertainties from MBAR:

  • [ ] When comparing MBAR and HR
  • [ ] When plotting the optimal epsilon-scaling factor

• [ ] Analyze generalized Potoff and TraPPE for branched alkanes

• [ ] Obtain branched alkane data

• [ ] Basis function results

  • [ ] Validation
  • [ ] 2-D scan for CH3 and CH2
  • [ ] 2-D scan for CH2 of cyclohexane with TraPPE as reference

[ramess101]

• [ ] Simulate n-hexane, isobutane, neopentane, and isooctane with:

  • [ ] TraPPE rerun with Potoff
  • [ ] TraPPE rerun with NERD
  • [ ] Potoff rerun with TraPPE
  • [ ] Potoff rerun with Potoff SL