Hi,
I guess the renumbering of the atoms and molecules will be a problem, especially when the two boxes contain the same type of the molecules. How can we handle that? Thanks. Best, Kai editconf is a nice tool to create vacuum in your box. You can then insert one of your box into another box using cat box1.gro box2.gro, just remove the very last line in box1.gro. Dr. Vitaly Chaban On Tue, Jun 4, 2013 at 2:46 PM, Bao Kai <paeanball at gmail.com <http://lists.gromacs.org/mailman/listinfo/gmx-users>> wrote: >* Hi, all,*>**>* I want to do NPT simulations with different compositions >first. Then I want*>* to connect the two boxes to continue the NPT >simulation.*>**>* I mean, after simulations, we get two boxes with different >compositions.*>**>* Can we do that with gromacs? or how can we do that?*>**>* >Thanks.*>**>* Best,*>* Kai*>* --*>* gmx-users mailing list gmx-users at >gromacs.org <http://lists.gromacs.org/mailman/listinfo/gmx-users>*>* >http://lists.gromacs.org/mailman/listinfo/gmx-users*>* * Please search the >archive at*>* http://www.gromacs.org/Support/Mailing_Lists/Search before >posting!*>* * Please don't post (un)subscribe requests to the list. Use the*>* >www interface or send it to gmx-users-request at gromacs.org. ><http://lists.gromacs.org/mailman/listinfo/gmx-users>*>* * Can't post? Read >http://www.gromacs.org/Support/Mailing_Lists* -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
