[gmx-users] Aggregation Analysis

Aishwarya Dhar dhar.aishwarya at gmail.com
Fri Sep 21 15:00:59 CEST 2018

Dear Gromacs users,

I want to classify some peptide aggregates in my simulation box,
I'd like to know which are the atoms belonging to each 'aggregate' to
study the aggregate shapes.

Is there any gromacs tool suitable for this purpose?
the best will be to select the atoms according to some kind of
distance cut-off and then to print an index file containing the list
of the atomic number for each of the aggregate.

Thank you in advance,

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