[gmx-users] cluster analysis

[Anton Feenstra]

UCT Staff Member - Jackson wrote:
[...]
> After the cluster analysis I get 1 cluster and the time of the middle
> conformation.  However, I want the lowest energy conformation in this
> cluster.  Is there any way of getting this or of listing the energy of
> each of the conformations?  Also is there a way of differentiating the
> conformations by frame number rather than time?
> I want to do several dynamic runs with different starting conformations
> and the pool them all together for a single cluster analysis.

Try g_energy to extact the energies from your original runs. 
Alternatively, you may re-calculate them from the trajectory using mdrun 
-rerun.

You can use trjconv on the trajectory with 'collected conformations', to 
set the timestep between frames to 1 ps, that way, frame number and time 
will be the same.

-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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