[gmx-users] how to set domain decomposition for inhomogeneous systems?

Mark Abraham Mark.Abraham at anu.edu.au
Sun Sep 4 18:23:42 CEST 2011

On 4/09/2011 7:37 PM, zhongjin wrote:
> Dear GMX user,
>       I am using GMX4.5.4 (double precision) to simulate electrolyte 
> confined in a CNT with polarizable model. The CNT diameter is 3.0 nm 
> and length is 6.0 nm. The box is 5.0*5.0 *6.0, out of CNT is nothing, 
> that is to say, the system is inhomogeneous,please see it by clicking 
> this link http://photo.163.com/hzj1000/list/#aid=228653982&m=0&page=1 
> <http://photo.163.com/hzj1000/list/#aid=228653982&m=0&page=1>

I think all your runs are broken, because as your potential energy is 
always large and positive. Check out 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110905/5b62becb/attachment.html>

More information about the gromacs.org_gmx-users mailing list