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

Justin Lemkul jalemkul at vt.edu
Thu Dec 13 03:31:54 CET 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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