Hi, You shall help yourself to find the answer by plotting your energy with g_energy.
Have your equilibrated your system well? Which stage of simulation are you running with, em, eq or production run? Having large fluctuation is sometimes normal and sometimes bad. Also, please attach necessary and concise information to the mails. We may open a table-like file (e.g. xvg) for energy but not a log file just for energies. I understand that you could be new to gromacs, just take note of this. Regards, Yang Ye On 8/10/2007 3:54 PM, [EMAIL PROTECTED] wrote: > > Hi, all > > I have found a problem that in my Md run the potential energy in every > frame was about -9e+04 while the average potential energy of all was > -1.88e+02. What is wrong with it? Why are they so different? Can > anybody tell me the reason? Thanks! > > pS: the attachement is the md.log. You can clearly see that the > average energy is so different with the energy in each frame in it. > > Paul > > > > ------------------------------------------------------------------------ > 《天龙八部》续作之“仙人指路”8月15日线上热播！ > <http://ad1.adpolestar.net/ADPolestar/lgs/way/;er=&mv=710&pu=qiwei&ad=0018235?http://tl.sohu.com/?rcc_id=4bfd05b7d66287271b5738e9be7aae68> > > *用搜狗拼音写邮件，体验更流畅的中文输入>> > <http://goto.mail.sohu.com/goto.php3?code=mailadt-ta> > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list [email protected] http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
