<DIV>Dear users:</DIV>
<DIV> </DIV>
<DIV>Now I am using Gay-Berne potential to simulate the motion of rodlike molecules of nematic liquid crystals with MD.</DIV>
<DIV>But when I use it, I meet these problems,</DIV>
<DIV>1. If I use leapfrog algrithom to simulate, I am not sure how to deal with the values of half time.</DIV>
<DIV>2. In the Gay-Berne potential when the denomiator (r-delt + 1)^(-12) is near 0, the force will become infinite. How can I control this case.</DIV>
<DIV>3. I am not sure the values of the inertia I.</DIV>
<DIV>Thanks for your help</DIV>
<DIV>Shufang Fu</DIV>
<DIV>shufangfu@yahoo.com </DIV><p>
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