[gmx-users] energy terms in following runs

Ester Chiessi ester.chiessi at uniroma2.it
Tue Feb 18 16:06:02 CET 2003

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?



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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