[gmx-users] How to merge 2 simulation boxes?
kgp.amit at gmail.com
Fri Mar 26 07:23:46 CET 2010
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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