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

[Amit Choubey]

On Thu, Mar 25, 2010 at 9:49 PM, 程迪 <chengdi123000 at gmail.com> 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.
>

copying straight forward will not help, you have to move the atoms of one of
the box by the box vectors of the other box. Does this make sense ?


>
> Di Cheng
>
> University of Science and Technology of China
> Hefei, Anhui Province 230026
> P. R. China
> E-mail: chengdi at mail.ustc.edu.cn
> Tel.: +86-15321055911
>
>
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