[gmx-users] Berger lipid
shima_arasteh2001 at yahoo.com
Fri Jun 29 02:54:35 CEST 2012
Yes, I know that as studied the Kalp15 tutorial.
Sorry, the last question :)
DO I need to run pdb2gmx to get the top file of POPC in CHARMM36? Is it ok? Because I see that POPC.itp is also required for simulation of protein in bilayer.
----- Original Message -----
From: Justin A. Lemkul <jalemkul at vt.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Friday, June 29, 2012 5:16 AM
Subject: Re: [gmx-users] Berger lipid
On 6/28/12 8:43 PM, Shima Arasteh wrote:
> Yes, I have studied the article by Jeffery B. Klauda and other articles related to C36. And know where the parameters of CHARMM36 were derived.
> By the way, when I search the lipidbook to find the .itp file I can't find it! What about the lipid .itp ? Is it required yet? ( in your tutorial it's written "lipid.itp - Berger lipid parameters" )
You do not need the so-called "lipid.itp" as it is for a completely different force field. The "Berger lipids" are a united-atom parameter set derived in 1997 from a hybrid of OPLS and Gromos parameters. They are typically combined with Gromos force fields.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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