[gmx-users] Pre-equilibrated CHARMM lipid bilayers

[Peter C. Lai]

http://cesium.hyperfine.info/~peter/gromacs/popc36/
has a fully gromacs compatible charmm36 238 POPC bilayer with 21524 waters

On 2012-12-18 09:07:22PM -0800, James Starlight wrote:
> 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
> isnt it?
> 
> 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
> 
> James
> 
> 2012/12/18, Justin Lemkul <jalemkul at vt.edu>:
> >
> >
> > On 12/18/12 2:02 PM, James Starlight wrote:
> >> Dear Gromacs Users!
> >>
> >> I'm looking for 150-200 lipid bilayer ( POPC or POPE) parametrized in
> >> charmm27 or charmm36 force field and pre-equilibrated in NPT
> >> conditions. I'll bevery thankfull to anybody who provide me with the
> >> coordinates as well as itp file for such bilayer.
> >>
> >
> > http://terpconnect.umd.edu/~jbklauda/research/download.html
> >
> > Google is your friend.  There are plenty more places to look.  A search for
> >
> > "POPC CHARMM membrane coordinates" (without the quotes) does the trick.
> >
> > -Justin
> >
> > --
> > ========================================
> >
> > Justin A. Lemkul, Ph.D.
> > Research Scientist
> > Department of Biochemistry
> > Virginia Tech
> > Blacksburg, VA
> > jalemkul[at]vt.edu | (540) 231-9080
> > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> >
> > ========================================
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