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

[Xavier Periole]

On Wed, 17 Sep 2008 15:00:17 +0200
  Thomas Schlesier <schlesi at uni-mainz.de> wrote:
> 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.
> 
> 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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-----------------------------------------------------
XAvier Periole - PhD

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