[gmx-users] grompp and restart velocities

[acorrea at unisa.it]

Thank you very much!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
Have a good day.
 
Cheers
Andrea

> for example, the T-coupling lambdas are read from the edr file. Have a 
> look at chapter 3.4.5 in the manual.
> 
> acorrea at unisa.it wrote:
> 
> > 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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> > 
> > 
> > 
> > 
> > 
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> -- 
> *******************************************************
> Lars Schäfer
> MPI for biophysical Chemistry
> Theoretical and computational Biophysics group
> Department 070
> Am Fassberg 11, D-37077 Goettingen
> Tel: 0049 551 201-2305, Fax: 0049 551 201-2302
> E-Mail: Lars.Schaefer at mpi-bpc.mpg.de
> Home: http://wwwuser.gwdg.de/~lschaef2/homepage.html
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