[gmx-users] Polymer in periodic boundary conditions

[Erik Lindahl]

David wrote:

>On Wed, 2002-10-23 at 19:50, Erik Lindahl wrote:
>  
>
>>Ester Chiessi wrote:
>>
>>    
>>
>>>Hi gromacs users,
>>>
>>>I'm trying to build an infinite chain in periodic boundary conditions..
>>>
>>>I saw I have to use:
>>>
>>>setenv GMXFULLPBC.
>>>
>>>      
>>>
>>No, you shouldn't use this anymore. It just slows things down and I 
>>changed the code already in 3.0
>>so that we can handle arbitrary molecules!
>>    
>>
>How about really infinite crystals? I have done simulations of diamond,
>but I do recall I had to use the environment variable.
>  
>
You're right - for a really infinite (i.e. periodic bonds) system you 
will need it, although I have no
idea how well this is supported in other parts of the code like 
shift/unshift_self.


Cheers,

Erik