VMD-L Mailing List

From: DanLiu (Dan.Liu_at_simap.grenoble-inp.fr)
Date: Tue Feb 12 2013 - 02:09:37 CST

Dear Heather,
Thank you for your message. I tried and it did work.
Best wishes
Dan
On Feb 11, 2013, at 11:40 PM, Heather Mayes wrote:

> Dan,
>
> The following xyz format will load in VMD:
>
> 3
> comment line here
> 8 2.465768 2.166862 -2.698484
> 1 2.365184 3.049708 -3.066592
> 1 3.400463 1.963461 -2.797846
>
> That is, the first line should tell VMD the total number of atoms in
> the file, the second line is a comment line, and the remaining lines
> have 4 columns: atomic number, then xyz coordinates. It is not picky
> about spacing, so if you just add the missing data and lines, your xyz
> coordinates will load.
>
> Happy computing,
> -Heather
>
> On Mon, Feb 11, 2013 at 9:46 AM, DanLiu <Dan.Liu_at_simap.grenoble-inp.fr> wrote:
>> Dear All,
>> I'm wondering if it's possible to plot a 3-D structure with only xyz
>> coordinates. Or I have to change the file into some other supported format?
>> My data is list as follows:
>> ⋯⋯
>> -2.57811 0 -4.17147
>> 0 -4.17147 -2.57811
>> 0 -4.17147 2.57811
>> -2.57811 0 4.17147
>> -4.17147 2.57811 0
>> 2.57811 0 -4.17147
>> 4.17147 -2.57811 0
>> 2.57811 0 4.17147
>> 0 4.17147 2.57811
>> 0 4.17147 -2.57811
>> 4.17147 2.57811 0
>> -4.17147 -2.57811 0
>> 4.33744 6.91555 2.74408
>> 6.91555 2.74408 4.33744
>> ⋯⋯
>> Thank you in advance.
>> Best wishes
>> Dan