Mark.Abraham at anu.edu.au
Mon Apr 6 22:59:56 CEST 2009
Sang-Min Park wrote:
> Dear all,
> I have a solvent (SW-water 519 molecules) and solute (NMA-peptide)
> system, whereby I coupled both of them seperately to a heath bath
> (Berendson , t=0.1 ps).
> Both heat baths have different T's, Solvent T=300K and Solute T=500K.
> The strange thing is that the temperature (g_energy) of the NMA peptide
> is located around a plateau value of ~ 460 K.
> Can anybody give me some hint about what is going on ?
If your peptide has only a handful of atoms, this might even be normal.
Better description of your peptide and the contents of your .mdp file
might have been useful in your description :-)
More information about the gromacs.org_gmx-users