[gmx-users] about Gay-Berne potential

[aa qq]

Dear users:
 
Now I am using Gay-Berne potential to simulate the motion of rodlike molecules of nematic liquid crystals with MD.
But when I use it, I meet these problems,
1. If I use leapfrog algrithom to simulate, I am not sure how to deal with the values of half time.
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.
3. I am not sure the values of the inertia I.
Thanks for your help
Shufang Fu
shufangfu at yahoo.com 

		
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