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
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
Hi Ansuman,
That is optional.
Regards,
Vijayan.R
On Tue, Sep 9, 2014 at 4:38 PM, Ansuman Biswas
ansu...@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
On 9/9/14 5:09 PM, R.S.K.Vijayan wrote:
Hi Ansuman,
That is optional.
Generally speaking, no, it's not. The real truth lies in what the .mdp settings
are and what the intent of NPT is. If you don't pass the .cpt file to grompp
-t, you stand to lose much (or all) of the previous state
