Dear GROMACS users, particularly, those experienced with membrane simulations,
I want to simulate lipid bilayers (e.g., DPPC) in the presence of certain small solutes, much like what was done in A.K. Sum & J.J. de Pablo, Biophys. J. 85, 3636 (2003) with DMSO. I'd like to use the TIP5P and OPLS all-atom parameters for water and other stuff, but there's still the question of what parameters to use for lipids. I'm aware that I'm supposed to do my own research on this matter, but it'd still be very nice to have some advice on the choice of parameters from someone with more experience in these things. >From what I've managed to figure out of Erik Lindahl's tutorial on the website, I'm basically encouraged to use either Berger parameters, or the CHARMM27 forcefield (btw, the ffcharm files aren't present on the new website, had to search the mailing list for a link to the old version) - unless I know very well what I'm doing, which I obviously don't presently :) Berger seems to be commonly used in combination with OPLS; however, I get the impression that it's supposed to work best with SPC, which doesn't suit my needs really well. As for CHARMM, I'm not really sure if it's supposed to mix well with OPLS for solutes, and it also seems to be parametrized for use with TIP3P, not 5P. So, if anyone could comment on the above questions or point out some of my misconceptions, this would be greatly appreciated! :) Thanks, Vasilii
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