[gmx-users] coulombtype = Reaction-Field => heat up the system

[Chih-Ying Lin]

Hi
 I set up Tcoupl = Berendsen.
 ref_t = 300 K
 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 final Temp = 303 K  and stable.
 Can I analyze the data from this simulation?


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



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



; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype              = Reaction-Field
rcoulomb                 = 1.4
epsilon_rf               = 78
epsilon_r                = 1
vdw-type                 = Cut-off
rvdw                     = 1.4


 Thank you
 Lin