[gmx-users] ffG43a2x or ffG45a3?

Ramachandra Rao Gullapalli rrg142 at psu.edu
Tue Jul 12 01:09:22 CEST 2005

Dear Users
I have been going through a lot of the archives but couldnt seem to find an
answer to a few questions...

1) Which lipid force field to use for membranes?

ffG43a2x (Erik lindahl) or ffG45a3 (Van Gunsteren)? Which one has good agreement
with experimental values?

In one of the mails Erik says the choice is pretty much upto us, but i wanted to
know if there a significant difference if i wanted to simulate a DMPC bilayer.

2) I have been trying to use Dr Tieleman s downloads for the simulation, but how
do i make it compatible with ffG43a2x/ffG45a3? Is it by manual change of the
atom names in the dppc.itp files available from Dr Tieleman s website?

3) When i include #ffgmx.itp, lipid.itp and dppc.itp in my top file, the
simulation seems to run ok. But is ffgmx the same as ffG43a2x? What exactly is
the ffgmx force field? Is ffgmx good for lipid simulations?

I know these are very basic questions, but kindly bear with me as i find it
quite confusing even after having gone through the mail archives.

Thanking you for your patience

PS Dr Warren thank you for your reply on the charge issue.

The important thing is not to stop questioning. Curiosity has its own reason for existing...

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