[gmx-users] grompp and restart velocities

[Lars Schaefer]

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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