[gmx-users] RE: Membrane simulation with OPLS ff.

Karthigeyan.Nagarajan at sanofi.com Karthigeyan.Nagarajan at sanofi.com
Fri Sep 27 22:40:15 CEST 2013

Thanks Chris.

-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Christopher Neale
Sent: Thursday, September 26, 2013 7:47 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Membrane simulation with OPLS ff.

Dear Karthi:

As far as I am aware, there is no OPLSAA lipid force field. I have used Berger lipids with OPLSAA protein ( http://www.pomeslab.com/files/lipidCombinationRules.pdf ) but that is mixing a UA lipid with an AA protein so be aware of possible problems arising out of that.

Charmm has proteins and lipids, but charmm lipids require charmm tip3p water (or at least tip4p or spc, certainly not regular tip3p) and are thus slower to simulate in gromacs. I'm more recently using the Slipids (stockholm lipids) and Amber99SB-ILDN protein forcefield.


-- original message --
Is OPLSAA forcefield data already available for POPC membranes.  I am interested in simulation of proteins in POPC membrane.
Thank you.
Best Regards
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