[gmx-users] How to merge 2 simulation boxes?

[Mark Abraham]

On 26/03/2010 3:49 PM, 程迪 wrote:
> Hi, everyone
>
> I have two simulations which could run well separately. Now I want to
> place the box of simulation A onto the box of simulation B. What should
> I do to realise that?
>
> I've tried to copy and paste the .gro and .top file together, but there
> are several mistakes in grompp. I wonder if there are some better method
> to merge 2 simulation boxes.

It's probably simpler to build that composite simulation box from 
scratch. Use editconf to do the translation/rotation of your solutes, 
then do the copy-paste on the coordinate file, then generate solvent, 
then copy-paste the .top together suitably, adjusting molecule counts 
appropriately.

There's no tools to make easy your task as described, because it's not 
something you'd really want to do often.

Mark