[gmx-users] energy terms in following runs

[David]

On Tue, 2003-02-18 at 16:06, Ester Chiessi wrote:
> Dear all,
> 
> I performed two following md runs ( 1000 + 1000 steps = run a + run b ) by
> using tpbconv to restart the second run (a) from the last frame of the
> first run (b).
> I was surprised to found the energy terms calculated for the last
> structure of run (a) were different ( in some cases of some percent ) from
> the corresponding values of the first structure of run (b).
> 
> I'm trying to obtain the equilibration for my system. Is it incorrect to
> proceed by following dynamics steps?

This is fine. Have you investigated (using g_energy) what the difference
in the energy file comes from??

> 
> Thanks
> 
> Ester
> 
> 
> --
> Ester Chiessi
> Dipartimento di Scienze e Tecnologie Chimiche
> Universita' di Roma "Tor Vergata"
> Via della Ricerca Scientifica
> 00133 Roma (Italy)
> http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
> e-mail: ester.chiessi at uniroma2.it
> Phone: 39*6*72594462
>        39*6*72594874
> Fax:39*6*72594328
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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