[gmx-users] extention of the simulation

Turgay Cakmak turgaycakmak34 at gmail.com
Sat May 19 11:51:42 CEST 2012

Hi Gromacs users,

I have a question related to the extension of the simulation.

I have done 10 ns simulation (several peptides in a box). Now, I want to
extend it 10ns more.

   - As far as I see from “Justin Lemkul’s Lysozyme in water tutorial”, to
   extend simulation, following should be done.

              grompp -f grompp.mdp -c first10ns.gro –t first10ns.cpt -p
topol.top -o second10ns.tpr

   - But, another tutorial says that:

              tpbconv -f traj.trr -s topol.tpr -e ener.edr -o tpxout.tpr
–until $VALUE

             Where $VALUE = ps (e.g. if you wanted to extend a 2 ns run to
5 ns, then $VALUE = 5000)

I am confused which one shuld have used. So, if someone could help me,
I would be happy.

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