[gmx-users] Newton Raphson Method

[Dallas Warren]

Current supported integrators you can find at
http://manual.gromacs.org/documentation/2016.4/user-guide/mdp-options.html#run-control
or in the manual
http://manual.gromacs.org/documentation/2016.4/manual-2016.4.pdf

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail.
On Tue, 30 Oct 2018 at 20:24, Rahma Dahmani <rahma.dahmani at fst.utm.tn> wrote:
>
> Hi,
> Is it possible to use Newton Raphson Method for energy minimization in
> gromacs ?
> and what keyword to use as integrator inside the minim.mdp file  ?
>
> Thank you
>
>
>
> --
>
>
>
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>
>
> *Rahma Dahmani Doctorante en CHIMIE Unité de Recherche: Physico-Chimie des
> Matériaux à l'état condensé, Laboratoire de Chimie Théorique et
> Spectroscopie MoléculaireUniversité de Tunis El Manar, Faculté des Sciences
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> Tunisie Tél: (+216) 28151042*
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