[gmx-users] mdp file coarse grained simulation with cutoff-scheme = Verlet

[Mark Abraham]

Hi,

In one sense, there's nothing to do. Set the cut-off scheme to Verlet, and
choose your non-bonded and/or integrator setup according to the
recommendations for your model physics. mdrun's job is to implement it
faithfully, but it's your job to choose it ;-)

Mark

On Sun, Dec 14, 2014 at 7:41 PM, Carlos Navarro Retamal <cnavarro at utalca.cl>
wrote:
>
>
> Dear gromacs users,
> I’mt trying to improve the performance of some CG simulations by using GPU
> (with cutoff-scheme = Verlet). So i’m trying to create an specific mdp file
> for my simulations (4.6.3 version for now) without luck so far.
> Could someone provide me a parameters file? i'll be appreciated for your
> help.
> Have a nice day,
> Carlos
> --
> Carlos Navarro Retamal
> Bioinformatic engineer
> Ph.D(c) in Applied Science, Universidad de Talca, Chile
> Center of Bioinformatics and Molecular Simulations (CBSM)
> Universidad de Talca
> 2 Norte 685, Casilla 721, Talca - Chile
> Teléfono: 56-71-201 798,
> Fax: 56-71-201 561
> Email: carlos.navarro87 at gmail.com or cnavarro at utalca.cl
>
> --
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