Re: [gmx-users] Final Temp = 303 K ?

On Jun 18, 2009, at 11:57 PM, Chih-Ying Lin wrote: Hi Here is my whole md.mdp. 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? Yes unfortunately the 303 K is what you should expect. This is

[gmx-users] Final Temp = 303 K ?

Hi 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 =

Re: [gmx-users] Final Temp = 303 K ?

Chih-Ying Lin wrote: Hi 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

[gmx-users] Final Temp = 303 K ?

Hi Here is my whole md.mdp. 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.

Re: [gmx-users] Final Temp = 303 K ?

Chih-Ying Lin wrote: Hi Here is my whole md.mdp. 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? Yes, and I explained why. Specify options yourself, don't rely on defaults! -Justin