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[ESPResSo-users] Virtual sites and topology

From: Aleksei Kabedev
Subject: [ESPResSo-users] Virtual sites and topology
Date: Mon, 6 Apr 2015 16:26:42 +0100

Dear all,

I was trying to use several virtual particles in the centers of masses of polymers at the same time, but is seems to be tricky. When I do it, I get some crucial bugs all the time. There already were some questions about it before

but, as far as I understand, guys haven't found a solution. Kind of a solution appeared here

The suggestion was to use "analyze set topo_part_sync" command.
It actually works, but in a strange way. For example it interchanged the "mol" numbers for all the particles and now the virtual particles become the COMs of some artificial molecules, that are sets of unbonded particles from different polymers.
So, I am wondering
1) if someone has ever dealt with the same problem and found a way to use more than one virtual particles; and
2) how the "analyze set topo_part_sync" works? I honestly tried to understand the principle from the code, but it is not trivial at all.
Thank you in advance!


Kind regards,
Aleksei Kabedev

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