[gmx-users] simulation in vacuum

Thomas Schlesier schlesi at uni-mainz.de
Wed Sep 17 16:14:08 CEST 2008

>/ Thank you.
/>/ But i have one last question:
/>/For epsilon_rf i use the relative permittivity of the medium. I simulate in 
/>/vacuum so epsilon_rf would be 1?
/GROMOS ff is not parameterized for vaccum simulations of the b-something
version ... have look at the paper.

So i should use ffG43b1 instead of the other GROMOS96 force fields?
In the GROMACS manual i found that the cut-off-distance must at least be 1.4 nm for the GROMOS96 force field.
So can i use: type = cut-off; rlist = 1.4 and r_x = 1.7?
(the problem is that the only reference i find for ffG43b1 is the GROMOS manual, and that's not free avaible)
Thanks for an answer

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