[gmx-users] use of " -t nvt.cpt" option in NPT equilibration

[Tsjerk Wassenaar]

Hi Ansuman,

With -t nvt.cpt the positions, velocities and other state information is
taken from the .cpt file. Otherwise, the positions and velocities are taken
from the lower precision .gro file, and other state information is not
available. Adding -t nvt.cpt will result in a more exact continuation,
which is of no importance at all if you're still in the equilibration
phase. For exact continuation of production runs you'll need to use the
.cpt file.

Cheers,

Tsjerk


On Tue, Sep 9, 2014 at 10:38 PM, Ansuman Biswas <
ansuman at physics.iisc.ernet.in> wrote:

> Hi,
>   Can someone please explain if it is necessary to use the -t flag during
> NPT equilibration?
>
> The following command is mentioned in the lysozyme tutorial:
> $ grompp -f npt.mdp -c nvt.gro -t nvt.cpt -p topol.top -o npt.tpr
>
> whereas , I have found the command without the -t flag in another tutorial:
> grompp -v -f npt.mdp -c protein-NVT.gro -p protein.top -o protein-NPT.tpr
>
>
> Thanking in advance,
> regards,
> ansuman
>
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-- 
Tsjerk A. Wassenaar, Ph.D.