[gmx-users] grompp and restart velocities

Lars Schaefer Lars.Schaefer at mpi-bpc.mpg.de
Wed Oct 20 13:23:24 CEST 2004

Hi andrea,

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

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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