[gmx-users] MD at different temperatures without pressure coupling

[Ester Chiessi]

Hi Gromacs people,

I prepared a model of a polymer in SPC water and I used PBC to mantain the
covalent connectivity of the chain across boundaries.
I started a MD calculation at 300 K ( Berendsen T coupling) without pressure
coupling and it seems it's going on.

I'd like to perform corresponding MD calculations at different temperatures (313
and 323 K) but without introducing pressure coupling, because I'm afraid it might
disrupt my periodic connectivity.

Is it possible?

When I used genbox to solvate the polymer, was SPC water pre-equilibrated at
300 K?

Thanks in advance

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