[gmx-users] Gromos96 53a6 and Berger Lipids

[Kindlein, Moritz]

Hi all,

I would appreciate your opinion on a quite often discussed topic.

I am doing simulations of triglycerides and phosphoglycerides, and I am currently using the combination of gromos96 53a6 and Berger Lipid parameters as suggested in Justin Lemkuls Tutorial.
If I am right, this combination has been shown to fail to reproduce the experimental parameters of DPPC membranes to satisfactory accuracy quite a while ago. F.e. see the following papers:
Kukol 2009:        10.1021/ct8003468
Chandrasekhar et al. 2005:         10.1080/08927020500134243

So my question are:

1.       The gromos96 53a6 and Berger Lipid combination is still used in the tutorial, so I am wondering if there are any newer validations for this combination, which I am missing? How would you decide if this is a valid combination?

2.       Is there a similar tutorial (like KALP-15) which shows how to set up the gromos96 53a6 and Kukol combination? Or do I only have to include the .itp files of the Kukol-paper (see above) in my topology?

Any answers are appreciated very much:)! I hope I didn't miss some already existing answers in the mailing list.

Best regards,
Moritz