[gmx-users] wall problem

Thomas Piggot t.piggot at soton.ac.uk
Fri Jan 31 18:11:03 CET 2014

I cannot provide help regarding the walls, but I just wanted to say that 
you should be aware that there are several other ways to achieve what 
you are trying to do. I think creating a 'vacuum layer' has already been 
suggested to you before, but another possibility is the use of a double 
membrane system. Depending upon your needs, either of these two may be 
easier for you to setup.



On 01/31/2014 03:41 PM, Albert wrote:
> Hi Justin:
> many thanks for your pointing out.
> I don't have any experiences on which wall_atomtype I should specify. 
> Here I found some one is using wall:
> http://comments.gmane.org/gmane.science.biology.gromacs.user/49834
> but I don't know how he choose it.
> My system is a membrane system which is mixed with POPC/POPG lipids. I 
> am planning to prevent atoms wrap in Z directions.... Do you have any 
> sugguestions which wall_atomtype would be good for my case?
> thank you very much.
> Albert
> On 01/29/2014 05:27 PM, Justin Lemkul wrote:
>> If you want to use walls, you need to specify wall_atomtype, which 
>> (per the error message), you did not.
>> -Justin 

Dr Thomas Piggot
University of Southampton, UK.

More information about the gromacs.org_gmx-users mailing list