[gmx-users] Final Temp = 303 K ?

Chih-Ying Lin chihying2008 at gmail.com
Thu Jun 18 23:36:33 CEST 2009

I was running the MD simulation and you the Berendsen method.
Here is my .mdp file.

; Temperature coupling
Tcoupl                   = Berendsen
tc-grps                  = Protein  Non-Protein
tau_t                    = 0.1      0.1
ref_t                    = 300      300

But the final Temp = 303 K
No matter I extend the simulation time, the final Temp = 303 K and it
can not reach the ref_t = 300 K

Does it make sense?

The simulation system is protein + ligand + counter ions.
ligand is the 33-atom molecule.
force field ffG45a3.

Thank you

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