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[ESPResSo-users] directional lennard jones

From: mehdi ezatabadi
Subject: [ESPResSo-users] directional lennard jones
Date: Sun, 15 Jul 2012 14:59:09 +0430


Sorry to interrupting you again
I am using the directional lennard jones potential to simulate  H-bond. I have some problem in implementation of this potential. Using this problem leads to break of my bonded interactions like Fene bond. First to rectify this problem I tried to use smaller time step but after some steps My bonded interactions that is in neighborhood of none bonded directional lennard jones will break. This problem does not exist for other non-bonded potentials like usual lennard jones. Changing the sigma of lj-angle or reduction the number of particles would not solve this problem.

This potential lets the particles that their orientations are different from the sample particle to go so near ..... and the little changement of the orientation lead to
enormous force at the time and more than bonding potential. I dont know how to rectify this problem. I will be thankful to know your experience and suggestions

Is there any one be familiar with this potential ?

Would you have some problems like mine in implementation of this potential ?


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