[gmx-users] about temperature coupling

RuiTing Zhang rtzhang at mail.ustc.edu.cn
Mon Nov 21 04:12:14 CET 2011

Dear gmxusers.

I have problems about temperature coupling. Here is my parameter for temperature coupling.

; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps		    =  System
tau_t               =  0.1
ref_t               =  298

I used "g_traj -f traj.xtc -s topol.tpr -ot temp.xvg" to check the temperature for all time frames. The temperature of the system seems to fluctuate around 200K. My system consists 1000 waters and 18 NA and 18 CL. And the SOL alone has such problem. Could anyone give me a clue of what may be the cause of the misfit of the temperature? Thank you very much!  

Best Regards

More information about the gromacs.org_gmx-users mailing list