Hello, I was wondering when it is appropriate to use Dispersion Correction for lipid bilayers, or which setting (no, EnerPres, or Ener) is best. I have seen it used in some discussions, and not used in others. As for myself, I have simulated a DPPC bilayer. With DispCorr=EnerPres, I get an area per lipid of ~.615 nm^2 (whereas other reported values are closer to .64 nm^2) and slower diffusion than is reported. However, when I don't have a DispCorr term, my area per lipid becomes ~.656 nm^2 and my diffusion more closely matches other reported values.
So, should DispCorr be used at all for bilayer simulations, and if so, which type is most appropriate? Thank you for your help, David -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * 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/Support/Mailing_Lists
