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[ESPResSo] bonds

From: Mikheil Azatov
Subject: [ESPResSo] bonds
Date: Mon, 28 Jun 2010 17:08:45 -0400


This is probably not possible since I didn't find it in the manual but I wanted to make sure I'm not missing on anything. In my simulation I want a harmonic bond and bond-angle interaction to appear if two particles of different polymers get close to each other. Checking coordinates of each particle during each step of integration and setting bond manually this way takes a very long time in espresso(more than 100 times longer than without checking ). So I was wondering if there is any other way to do this?

Right now I'm using Morse non-bonded interaction because it's almost harmonic near the minimum and I'm setting cutoff at the critical distance after which I want the bond to appear. This way is working but I was wondering if there is any other way to do this since I would like to also have bond-angle interaction between them and I cannot do this one like this :)


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