[gmx-users] extention of the simulation

[Anirban]

On Sat, May 19, 2012 at 3:21 PM, Turgay Cakmak <turgaycakmak34 at gmail.com>wrote:

>
> 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)
>
> This option is fine. You don't need the .trr and .edr files if you supply
a check-point file (.cpt) with -f option, to extend a simulation.

-Anirban

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