[gmx-users] lipid parameters

[Erik Lindahl]

Andrea Hombrecher wrote:

> Hello!
>
> As I use the modified version of the GROMOS forcefield G43a2x for my
> simulations, I am interested in some further informations about the LCH2 and
> LCH3 atom types and about the development of these parameters. Are there any
> publications about this subject?
>
> Thanks in advance for your answer!
>
> Andrea Hombrecher

Hi Andrea,

This isn't really part of Gromacs or GROMOS , but a user-contributed
forcefield. I happen to know since it was done by a diploma worker in my old
group :-) Try to contact jakob at theophys.kth.se and ask him - the general idea
is that the carbons have been reparametrized to reproduce density and heat of
vaporization for long hydrocarbon chains. Similar changes are being introduced
in the GROMOS forcefield in Zurich, but it's not yet part of their distributed
files, I think.

Cheers,

Erik