[gmx-users] Pre-equilibrated CHARMM lipid bilayers
jmsstarlight at gmail.com
Wed Dec 19 06:07:22 CET 2012
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
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.
> 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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