[gmx-users] Can we connect two boxes together for the simulation?

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 --

Re: [gmx-users] Can we connect two boxes together for the simulation?

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 paeanb...@gmail.com wrote: Hi, all, I want to

[gmx-users] Can we connect two boxes together for the simulation?

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

Re: [gmx-users] Can we connect two boxes together for the simulation?

On 6/4/13 10:12 AM, Bao Kai wrote: 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? genconf -renumber -Justin -- Justin A.

Re: [gmx-users] Can we connect two boxes together for the simulation?

Nohow. Numbers in GRO files serve exclusively decorative function. Dr. Vitaly Chaban On Tue, Jun 4, 2013 at 4:12 PM, Bao Kai paeanb...@gmail.com wrote: 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