Dear all,
It's my first time sending a message to ESPResSo mailing list. I want to use ESPResSo for my research, and I would like to ask something in ESPResSo User's Guide. In page 36, subsection 5.2.1 Lennard-Jones Interaction, line 16, written:
...r_{off} + \sigma correspond to the sum of the radii of the interaction particles; at this radius, the potential equals to \epsilon(1 + c_{shift}). The attractive part starts beyond r = r_{off} +
\sqrt[6]{sigma}...
based on these lines, my questions are:
1. If r = r_{off} + \sigma, how could the potential (V_{LJ}(r)) become \epsilon(1 + c_{shift})?. Since if we put the r value to eq. (5.1), the potential will equal to 4 \epsilon c_{shift}.
2. In my expectation, attractive interaction will occur after molecules distance beyond r = r_{off} + 2^{fract{1}{6}}\sigma, as the force become (-). But these line mentioned "The attractive parts starts beyond r = r_{off} + \sqrt[6]{sigma}", do I miss something?.
Does anyone can help me recover my confusion? Since I am new and very inexperianced in this area.
Many Thanks,
Anggraria,
MSc. Student,
Department of Chemistry,
University of
Malaya.
Malaysia.