David M., Thanks for the suggestions. About the Yu et al. error bars:
> For Yu et > al., the first number is the average from the full 5 ns simulation and > the number in () is for the last 2 ns. If not for the CE23Me case, I would probably assume that the discrepancy due to doing a notoriously difficult type of calculation with different methods. Considering CE23Me, that still may be the case but it has me more concerned. > > Here is the comparison: > > 2,3,6-methylcellononaose > ============================= > JDM-Run1 487 ± 130 kJ/mol > JDM-Run2 463 ± 26 kJ/mol > Yu et al. 393 (329) kJ/mol > > CE236Me > ============================= > JDM-Run1 113 ± 39 kJ/mol > JDM-Run2 121 ± 15 kJ/mol > Yu et al. 224 (165) kJ/mol > > CE23Me > ============================= > JDM-Run1 -3.4 ± 23 kJ/mol > JDM-Run2 16 ± 16 kJ/mol > JDM-Run3 19 ± 10 kJ/mol > Yu et al. 136 (136) kJ/mol > > CE6Me > ============================= > JDM-Run1 70 ± 15 kJ/mol > JDM-Run2 79 ± 9 kJ/mol > Yu et al. 68 (50) kJ/mol Thanks, Jonathan ____________________________ Jonathan Moore, Ph.D. Research and Engineering Sciences - New Products Core R&D The Dow Chemical Company 1702 Building, Office 4E Midland, MI 48674 USA Phone: (989) 636-9765 Fax: (989) 636-4019 E Mail: [EMAIL PROTECTED] _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
