[gmx-users] membrane model

[anu chandra]

Dear Justin,

Thanks for the inputs. May I know which force field can be a good option
for united atom (acyl chain) POPC?. A recent article (
http://pubs.acs.org/doi/abs/10.1021/jp401403b) says CHARMM27 united atom
model is adopted for POPC. Unfortunately the web-link you mentioned here
have only the all-atom POPC model.


Many thanks
Anu

On Fri, Jun 19, 2015 at 3:53 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 6/19/15 10:52 AM, anu chandra wrote:
>
>> Dear Gromacs users,
>>
>> I am planing to do a protein simulation in acyl chain united-atom POPC
>> membrane model. It will of great help if few of my queries regarding
>> setting up the system get answered.
>>
>> 1. Which force filed will be suitable for united atom (acyl chain) POPC?
>> Will CHARMM36 have united atom force filed for POPC?
>>
>>
> No.  CHARMM36 is an all-atom force field.
>
>  2. can somebody suggest me a site where I can get united atom membrane
>> model of POPC membrane?
>>
>>
> http://wcm.ucalgary.ca/tieleman/downloads
>
>  3. Will CHARMM-gui a good option for build the this particular system?
>>
>>
> Not if you want a united-atom model.
>
> -Justin
>
> --
> ==================================================
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
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> University of Maryland, Baltimore
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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