[gmx-users] CHARMM36 format POPC

[Anirban Ghosh]

Thanks a lot Peter.
Will try out with this.

-Anirban

On Wed, May 2, 2012 at 9:42 PM, Peter C. Lai <pcl at uab.edu> wrote:

> http://uab.hyperfine.info/~pcl/files/popc36/
>
> These were generated for the following work: (please reference):
> Lai, P.C. and Crasto, C.J.
> Beyond Modeling: All-Atom Olfactory Receptor Model Simulations
> Front. Gene.
> Volume 3 Year 2012 Number 61
> DOI: 10.3389/fgene.2012.00061
>
> On 2012-05-02 05:49:17PM +0530, Anirban Ghosh wrote:
> > Hi ALL,
> >
> > I was looking for a CHARMM36 format (atom-types) equilibrated POPC
> bilayer
> > (PDB/GRO) to use with the CHARMM36 FF in GROAMCS 4.5.5. I downloaded one
> > from Dr. Klauda's site (
> > http://terpconnect.umd.edu/~jbklauda/research/download.html), but that
> > popc.pdb (under CHARMM36 FF) seem to have different atom-types (like P1
> in
> > place of P, etc.) and hence pdb2gmx throws up error when processed with
> > CHARMM36 FF option. Is there any CHARMM36 FF format equilibrated POPC
> > bilayer available online, or can someone provide, please?
> > Thanks a lot in advance.
> >
> >
> > Regards,
> >
> > Anirban
>
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> ==================================================================
> Peter C. Lai                    | University of Alabama-Birmingham
> Programmer/Analyst              | KAUL 752A
> Genetics, Div. of Research      | 705 South 20th Street
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