[gmx-users] Different Lipids into one Moleculetype (for position restrain)

[Justin A. Lemkul]

On 5/18/12 3:56 PM, Ricardo O. S. Soares wrote:
> Hi everybody,
>
> I'm working with a mixed membrane for the first time (POPC+POPE), and I want to
> restrain the all phosphors (only Z axis).
> However they belong to different [ moleculetype ] (ie. POPC and POPE), and
> GROMACS does not restrain more than one molecule type at a time.

That's not true.  You can do something like:

#include "popc.itp"
#include "posre_popc.itp"

#include "pope.itp"
#include "posre_pope.itp"

This way, the position restraints will be applied to two separate [moleculetype] 
blocks at once.

-Justin

> What implications would I have should I set both "POPC" and "POPE" to "Lipid",
> however in different itp files.
> Does anyone know a more elegant solution?
>
> Thanks
>
> Ricardo.
> ////
>
>
> ---
> Ricardo O. S. Soares , PhD Student.
> Group of Biological Physics - Department of Physics & Chemistry
> Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.
> Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.
> Phone: +55 16 36024840.
>
> Curriculum Lattes:http://lattes.cnpq.br/0777038258459931
> ross_usp at yahoo.com.br,rsoares at fcfrp.usp.br
>
>
>

-- 
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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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