[gmx-users] Re: Re:Which kind of box?

Yinghong xieyh at hkusua.hku.hk
Sat Oct 15 07:01:42 CEST 2005

Dear Dr. Tsjerk:

Firstly, sorry to occupy you so much time to deal with my questions, thanks again.

But, I do not know why you always mentioned about a hexagonal prism and why I need to make such a transformation from parallelogram to hexagon.

The box I need is only a parallelogram one. As a fact, I can get such a box through defining "angles=90 90 120" in editconf command, and a parallelogram shape box can be seen by trjconv. So, I can not understand why hexagon is always mentioned?

Thanks and regards,

Hong Kong University

>You just don't get it... Now find and read the paper of Bekker and do the
>excercise from the previous mail. The answers are:

>1. Your parallelogram can be transformed to a single hexagonal prism with
>exactly the same lattice vectors, volume and content. One to one.

>2. I think that when setting the box with -vectors and -angles, -bt tric is
>implicit, but it doesn't hurt anyway.

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