Dear Gmx users, anyone which used the CHARMM36 (available for downloading in the Gromacs website) for simulating a POPC, POPE or whatever POxx membrane in Gromacs has found an unusual behavior in the Oleyl chain when it comes to the deuterium order parameter (Scd)? Let me explain a little further. I'm running
a system with parameters consistent to those in [Klauda et al., J. Phys Chem. B, 2010, 114, 7830) and discussed in this thread: http://www.mail-archive.com/gmx-users@gromacs.org/msg34641.html Now, membrane thickness, area per lipid and the order parameter for the the palmitoyl chains are consistent with a liquid-crystal phase. Most carbons for the oleyl chains are in agreement with the literature, with notable exception for the central part of the plot [C27,C28, C29], when the values form a "w" shape, instead of the characteristic "v" shape. I ran more than one system, each with distinct lipid composition, they all give me these similar results. If anyone has some ideas, I'd be grateful. Thank you, Ricardo. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
