[gmx-users] how to build xtc file from many same crystal structures which are different conformational states.

[Justin Lemkul]

On 12/12/12 9:29 PM, xi zhao wrote:
>
>
> Dear gmx-users：
>   I want to analysis PCA for many crystal strcutures, comparing with MD trajectories, but how to build xtc file from many same structures whchi are different conforamtional states.
>

Each configuration can be converted to an .xtc frame with trjconv, then 
concatenated with trjcat.

-Justin

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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