Dear Gromacs users,
I have recently written a manuscript titled: "Response of the hydrophilic part of lipid membranes to changing conditions — a critical comparison of simulations to experiments" (http://arxiv.org/abs/1309.2131). To rapidly improve the manuscript further, we started a public blog http://nmrlipids.blogspot.com Everyone who contributes to the blog will become author of the final publication (for more details see the post "On credits" in the blog). The final goal of this open collaboration is to find an atomistic (prefentially united atom) force field that correctly describes the headgroup and glycerol parts of a phosphatidylcholine lipid bilayer, in particular as it responds to changing conditions: hydration, salt, cholesterol, ... The validity of the model is tested against order parameters measured by NMR. As described in the blog, currently there seems to be three force fields that reproduce the NMR glycerol and headgroup order parameters for pure bilayers under full hydration. One of these is GAFFlipids (Dickson et al. Soft Matter, 2012, 8, 9617). Our next step is to test the behaviour under changing conditions. My question now is: Have you ran simulations with GAFFlipids in Gromacs and if so, would you be willing to share your topology and initial structure with us in the blog? This contribution would be very helpful for the collaboration, so if you think you could help, we keenly look forward to hearing from you. BR, Samuli Ollila -- 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