Re: [AMBER] GAFFlipid parameters

From: Dickson, Callum J <>
Date: Wed, 4 Jun 2014 11:37:42 +0000

Hi Alexandra,

I would suggest you use the updated Lipid14 parameters for POPC - these use (and have been tested with) the correct phosphorus angle parameters from gaff.dat.

From: [] on behalf of Антипина Александра []
Sent: 04 June 2014 10:01
Subject: [AMBER] GAFFlipid parameters

   Dear Amber Developers!

   I am working on MD simulations of POPC lipids. I would like to employ the
   GAFFlipid force field for simulations of POPC lipids with the use of the
   Gromacs package. I found the file with the force field parameters on the
   site [1] , but unfortunately this file does
   not contain all parameters needed, and as far as I understood it serves as
   an additional file for the Amber package, so that the rest of parameters are
   included in file gaff.dat of the Amber package. But as far as I know gaff
   parameters are constantly changing, for example, the parameters of P
   (phosphorus) for calculating the bond angle force constant. As I am not a
   user of the Amber package, it is difficult for me to identify which
   parameters were used for the development of your GAFFlipid force field in
   2012. I would be grateful if you helped me to obtain all the parameters of
   GAFFLipid force field for a POPC molecule.

   Alexandra Antipina

   Postgraduate student of Saint-Petersburg State University, Russia.


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