[gmx-developers] Atom list in the t_state structure

Mark Abraham mark.abraham at anu.edu.au
Sun Mar 27 09:34:50 CEST 2011

On 27/03/11, Yukun Wang  <wangykoo at gmail.com> wrote:
> Hi all:
>      If I just run a system on one cpu ( no parallel),is the atoms list in the pdb file the same as list of atoms in the data structure of t_state->x ?

Probably. Look at how the final conformation is written to the .gro file (i.e. with mdrun -c confout.gro). That file has the same atom ordering as the input .tpr file.

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