[gmx-users] Re: lipid.itp question

Justin MacCallum jlmaccal at ucalgary.ca
Wed Apr 27 17:06:53 CEST 2005

> I'm trying to understand how the nonbonded parameters for lipid-GROMOS
> interactions in lipid.itp are derived. The lipid-lipid interactions 
> just
> follow the combination rule, but the lipid-GROMOS interaction 
> parameters
> seem to be scaled in some way. Could anyone let me know how the 
> parameters
> were derived, or point me to a reference?

Hi Jee,

I believe the combination rules assign a GROMOS atom type to the lipid 
types for lipid-GROMOS interactions. That is, a lipid may be type LP2 
for lipid-lipid interactions, but it is treated as a GROMOS CH2 group 
for the interaction between lipids and protein.

Justin MacCallum
PhD Student
Departement of Biological Sciences
University of Calgary

email: jlmaccal at ucalgary.ca
web: moose.bio.ucalgary.ca

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