[gmx-users] How to obtain the coordinates of atom 100 with number in the frame 100 using xdrfile in C code

[David van der Spoel]

On 2010-11-22 13.36, Ó¢ÐÛ²»ÔÙ¼Åį wrote:
> Dear gmxers,
> I do not know whether this question is suitable here. If not, please
> just neglect it. However, this question puzzles me greatly, that is, how
> to obtain the coordinates of atom 100 with number in the frame 100 using
> xdrfile in C code. Here 100 is only an example for some defined atom or
> frame. In my opinions, the xdrfile lib is quite valuable tool to use for
> the custom analysis using C code. Unfortunately, there are no documents
> about how to use it effectively. Could you please give me some hints to
> do so? Thanks a lot for any reply.
> Yours sincerely,
> Chaofu Wu, Dr.
>
You just have to read a whole frame and extract the coordinate that you 
want.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se