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Re: [ESPResSo-users] directional lenard jones

From: Tristan Bereau
Subject: Re: [ESPResSo-users] directional lenard jones
Date: Wed, 4 Jul 2012 10:00:18 +0200

Hi Mohammad,

I typically didn't apply the potential to the termini, since there wasn't enough information to determine the angles (which depend on neighboring particles). Alternatively, you could indeed create additional end-particles that would have a specific atom type. You could then decide to not have any non-bonded interactions with any other particles, that way they're like ghost particles.


On Wed, Jul 4, 2012 at 9:51 AM, mehdi ezatabadi <address@hidden> wrote:

Thank you to introduce me this potential, I implemented it, just one question :

In this potential you should determine  two bonded neighbors ba1,........ . There is a little problem in the last site of every polymer. It just has one bonded neighbor.

May I ask how could I rectify this problem ? Thanks for your potential , its really helpful for me and simplifies my model.

I want to add a virtual site to the end of every tail, I dont know it is really helpful or not.

Thanks, Mohammad

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