Hi Thanks for your response, I am allowing the two groups (frozen and non-frozen) groups interact each other, i guess i am getting the energy of total system from g_energy.
I checked the velocities of frozen group atoms, they are not "zero". I have seen in git master that this problem was fixed and updated in md.c file, I have downloaded this from git master and compiled my gromacs again still i found that frozen atoms gets the initial velocity. I am not at all clear why the energy of system should blow up, can you please help me if there is solution for this. Thanks in advance. Srinivas. On Wed, Apr 7, 2010 at 4:47 PM, ms <deviceran...@gmail.com> wrote: > jampani srinivas ha scritto: > > Dear Berk, > > > > I am sorry if i am confusing you with my poor description of problem, > > actually I have submitted simulation with two temperature coupling groups > (i > > think you already know that from our earlier conversations) and found > that > > there is a continuous increase in the total energy of the system. I could > > not observe any blowing in the output file but the system energy is > > continuously increasing, i am using 4fs time step here. Can you please > let > > me know if i have to give more details? > > > > Which part of the system is increasing its energy? > > m. > -- > 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/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/mailing_lists/users.php > -- ********************************************* J. Srinivasa Rao Post-doctoral Research Associate C/o Prof. Luis R Cruz Cruz Computational Biophysics Group Department of Physics Drexel University 3141 Chestnut St Philadelphia, PA 19104, USA. Ph: Off: 215-895-1989 Mob: 704-706-4191 Web:http://jsrao.web.officelive.com/default.aspx **********************************************
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