[gmx-users] questions related to md.mdp

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 6 12:39:27 CEST 2016


The largest safe size of the timestep depends how you are doing the
integration and how your model physics works. Coarse-grained force fields,
atomistic virtual sites and multiple time-stepping regimes are all designed
to permit steps larger than 2 fs ;-)


On Wed, 6 Apr 2016 12:17 Nikhil Maroli <scinikhil at gmail.com> wrote:

> you cant use time step ,say more than 2fs..You have to know Theory
> regarding molecular dynamics to understand why it is not possible.
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