RuiTing Zhang wrote:
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!
Note that g_traj warns that constraints are not taken into consideration when
printing temperatures. This is likely where the discrepancy lies.
-Justin
Best Regards
rtzhang
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
