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[ESPResSo-users] Quick way to follow the aggregation of molecules over t

From: Koen Nickmans
Subject: [ESPResSo-users] Quick way to follow the aggregation of molecules over time
Date: Wed, 17 Apr 2013 18:01:58 +0200

Hi all,

I'm really looking for a quick way to show molecules are aggregating over time.

To do this, I would like to calculate the distances between the center of mass of several molecules (with mol-id's defined). Is there a command like: analyze centermass mol-id, as opposed to the similar command for particle types listed in the UG?

Alternatively, the minimum distance between any particles belonging to different mol-id's would be great too. However, I cannot find much in the user documentation about what one can do after having set mol id's in the first place.

I guess the analyze aggregation command would work too. However I would like to follow the distances between the molecules over time.

Finally, there is the rdfchain command. But it might be overkill to calculate an rdf for my amount of molecules (lets say 20).

Can anyone guide me in the right direction? Thanks in advance!

Koen Nickmans

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