[gmx-users] problem with equilibration of DLiPC membrane

[Catarina A. Carvalheda dos Santos]

The phase transition temperature of DLiPC is -57 degrees (around 216 K)
according to this
<http://avantilipids.com/index.php?option=com_content&id=1700&Itemid=419>
table...

On 11 November 2015 at 18:48, Shiva Emami <shemami at ucdavis.edu> wrote:

> ________________________________
>
>
> Dear all,
>
> I'm a new Gromacs user and I'm trying to build a lipid membrane with 450
> DLiPC (18:2) by using 43A1-S3 forcefield.
>
>
> For membrane building, first I put  a single DLiPC molecule in small box,
> then replicated it in x-y by genconf -nbox to get 450 lipid molecules, then
> got another leaflet by editconf -rotate, followed by catting and combining
> two leaflets, EM, changing Z-dimension of the box,  solvation and EM.
>
> When I equilibrate the membrane at lower temperature like 217 K it goes
> well. But trying equilibration at increased temperatures like 300 K, the
> membrane shrinks too much at NPT equilibration and area per lipid decreases
> to very low values.
>
> Can anybody help me in this case?
>
> Many thanks
>
>
> Shiva
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>
> The University of Dundee is a registered Scottish Charity, No: SC015096
>



-- 
Catarina A. Carvalheda

PhD Student
Computational Biology Division
School of Life Sciences
University of Dundee
DD1 5EH, Dundee, Scotland, UK