[gmx-users] Re: ice box contact water box
Mark.Abraham at anu.edu.au
Tue Apr 22 09:18:19 CEST 2008
Wei, Xiupeng wrote:
> Hi Mark,
> Could you give me some suggestions for how to put two boxes contacting each other? Thanks.
> Best regards,
> Dear Vasilii and other users,
> Thanks for you reply.
> I triedto do the simulation you said. But how to setup the initial configuration which is putting water contacting with ice, I knew in Gms tutor there is a example of mixed water and mathenol, it is a water box contacting with a mathenol box. I searched mailing list and wikki, however, no useful information to create such a configuration. Would you give me some suggestions?
> Does it still use editconf and genbox to create it?
Please leave GROMACS-related questions on the emailing list so that all
can learn from the answers, and the answers can be found in the archives.
If you already have a box of ice, then genbox can fill the rest with
water, once you play around with the box dimensions to create space for
it to fill. You're on your own for making a box of ice, however - search
the web and the literature.
More information about the gromacs.org_gmx-users