Hello everybody,
I have got some problem concerning the further analysis of my
MD-simulations.
At first I did some clustering using ptraj which seemed to work fine.
Ptraj-input:
trajin md-trajectory.mdcrd
cluster out testcluster representative rest \
average pdb averagelinkage epsilon 2.0 .CA mass
I wanted to use the rst-file to do a minimization of these
cluster-representatives but the minimization didn't proceed.
Checking the Output-File:
peek_ewald_inpcrd: Box info not found in inpcrd
I guess I missed a flag during the clustering but maybe some of you
might have an idea or maybe there's an easier or elegant way
to do this.
Thanks in advance,
Bernhard
--
Bernhard Poll
Institut für Pharmazie
Bundesstr. 45
D 20146 Hamburg | Raum 112
Germany
Tel: +49 (0)40 42838-3626
mail: poll.chemie.uni-hamburg.de
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Received on Tue Feb 28 2012 - 08:30:02 PST
