[gmx-users] about Gay-Berne potential

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Fri Sep 23 09:26:24 CEST 2005

Hi Fu,

> 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
I think that you should ask Mike Allen in Warwick


for these questions and maybe some related questions. You can also ask him for the simulation
program for the Gay-Berne system.


More information about the gromacs.org_gmx-users mailing list