[gmx-users] Pre-equilibrated CHARMM lipid bilayers
jambeck at me.com
Wed Dec 19 09:18:37 CET 2012
You could also have look at our website:
There you find a number of bilayers ready to use (among them there is a POPE bilayer). They were generated with another FF but if you wish to use CHARMM you can since the atom numbering/naming is the same for Slipids and CHARMM.
Date: Tue, 18 Dec 2012 21:07:22 -0800
From: James Starlight <jmsstarlight at gmail.com>
Subject: Re: [gmx-users] Pre-equilibrated CHARMM lipid bilayers
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
<CAALQopzb3eS5DCL7vKN+S3e7BBLADxo6ETDg2t8BD1=Jy7x79g at mail.gmail.com>
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Justin, thanks again.
As I understood gromacs already had had parameters for charmm lipid so
the main approach is to do ITP file for 1 lipid by means of pdb2gmx
By the way is there any way to convert PSF or CRD file to PDB?
I've found suitable bilayer for my simulation but it lack such coordinates.
POPE Bilayer (310.15K, A=65.2 Â/lipid, 10ns, 340 lipids, noLRCs):
CHARMM PSF, X-Plor/NAMD PSF, and CHARMM CRD
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