[gmx-users] energy terms in following runs
spoel at xray.bmc.uu.se
Tue Feb 18 16:02:19 CET 2003
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??
> Ester Chiessi
> Dipartimento di Scienze e Tecnologie Chimiche
> Universita' di Roma "Tor Vergata"
> Via della Ricerca Scientifica
> 00133 Roma (Italy)
> e-mail: ester.chiessi at uniroma2.it
> Phone: 39*6*72594462
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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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