[gmx-users] Re : Positive and negative ions move in the same direction under a constant electric field?

林揚善 d93543002 at ntu.edu.tw
Mon May 14 03:54:41 CEST 2007

Dear Mark and Tom:

    Thanks for your answer. In order to modify the term of temperature coupling group, I chose “system” in place of “SOL” when using the genion function. So the temperature coupling in .mdp file became:

tc_grps    =    System

tau_t      =    0.1

ref_t      =    300

I changed the [moleculetype] with the SOL number and add NA+ and CL- in .top file as I did before. Other procedure and setting in the simulation are the same as I used before.

    There is not protein in my simulation system. I can’t use “protein” and “non-protein” in tc_grps setting. 

    After 600 ps, the Na+ and Cl- do not move in the same direction obviously. In fact, they move slowly and slightly. But I can’t observe that the two different ions move in the opposite direction. Is anything inappropriate in my temperature coupling setting?


Can anyone give me some clue on this? I’ll appreciate for any hints on this question.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070514/9f86b581/attachment.html>

More information about the gromacs.org_gmx-users mailing list