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

Xavier Periole X.Periole at rug.nl
Wed Sep 17 12:20:03 CEST 2008

On Wed, 17 Sep 2008 11:56:41 +0200
  Thomas Schlesier <schlesi at uni-mainz.de> wrote:
> Dear all,
> i have changed the topologie but i have a question regarding the
> following simulations.
> With ffgmx the length of the cut-offs (/rcoulomb /and /rvdw/) is
> standard 1.0 (default adjustment by GROMACS). I believe that i've seen
> some time ago that for the GROMOS96 force fields the cut-offs should be
> larger (think it was 1.3 or so?!?), but i do not find it again. So i
> want to ask if my memorys are correct and what the values are be.
The non-bonded interactions in GROMOS force fields are parameterized
with a twin-range cutoff 0.8/1.4 nm and reaction-field to compensate for
the long-range (after 1.4 nm) electrostatics.
> Thanks for an answer.
> Thomas
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XAvier Periole - PhD

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

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