[gmx-users] Re: Change of force field: ffgmx > ff53a5

[Thomas Schlesier]

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?

Thomas


On Wed, 17 Sep 2008 14:27:57 +0200
  Thomas Schlesier <schlesi at uni-mainz.de <http://www.gromacs.org/mailman/listinfo/gmx-users>> wrote:
>/ Ok, then i would take to following parameters:
/>/ 
/>/ _x is vdw or coulomb
/>/ 
/>/ rlist   1.7 (must be greater then r_x)
/>/ r_x    1.4
/>/ r_x_switch    0.8
/>/ x_type    shift
/>/ 
/>/ right?!?
/No,

rlist 0.8
nstlist 5
rcoulomb 1.4
rvdw 1.4
vdwtype cutoff
coulombtype Reaction-field
>/ Thomas
/>/ 
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-----------------------------------------------------
XAvier Periole - PhD

Molecular Dynamics Group / NMR and Computation
University of Groningen
The Netherlands
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