[gmx-users] How to extend the protein simulation in Gromacs from 1 ns to 150 ns?

[R C Dash]

As you already run 1ns molecular dynamics now you have md.tpr, md.cpt files
in your working directory

You need to creat a new tpr file (newmd.tpr) from previous md.tpr file

tpbconv -s md.tpr -extend  149000 -o newmd.tpr

149000 is ps
then use
mdrun -s newmd.tpr -cpi previous.cpt



On Thu, Oct 12, 2017 at 11:24 AM, Rahma Dahmani <rahma.dahmani at fst.utm.tn>
wrote:

> Hi,
> i am a beginner with Gromacs and i have run the simulation using Gromacs
> forcefield for 1000 ps* (1ns)* . Now I want to extend it to *150 ns*. How
> should I proceed?
> should i change the md.mdp file ?? actually i am using the defaul mdp file
> in gromacs tutorial :
> integrator      = md            ; leap-frog integrator
> nsteps          = 500000        ; 2 * 500000 = 1000 ps, 1 ns
> dt                 = 0.002           ; 2 f
>
> so what should i change exactly??
> can anyone help me please,
>
> Thank you
> --
>
>
>
>
>
>
> *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
> de Tunis Campus Universitaire Farhat Hached - BP n ° 94 - Rommana 1068,
> Tunisie Tél: (+216) 28151042*
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