[gmx-users] grompp and restart velocities

[acorrea at unisa.it]

Hallo Lars, 
and Hallo at all,
Thank you for you answer but I have some problems again..... 

> I think it's needed for the p- and T-coupling.

Please, I do not understand why for p- and T-coupling an energy file is request
and the velocities is not enough....

Cheers, Andrea

> 

> Cheers, Lars
> 
> acorrea at unisa.it wrote:
> 
> > 
> > Hallo
> > when I preform my sampling simulation, after equilibration, I use the
> option -t
> > traj.trr of grompp. I readed on the manual (Version 3.2 page 294)
> > 
> > "An energy file can be supplied with -e to have exact restarts when using
> > pressure and/or temperature coupling."
> > 
> > Please, I do not understend why  an energy file is request to have exact
> restarts.
> > I thinked that just the old velocities are request in a sampling
> simulations...
> > I'm confuse
> > 
> > Please, could somebody help me? Thank you very much 
> > andrea  
> > 
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