linfu wrote: > Dear all! > > My Simulation was done in decane and dmso. during analysis(g_energy), i find > the energy of the whole system is positive > not negative.however, fluctuation of temperature ,pressure and total energy > is normal. Could anyone help me to figure out > whether this MD is normal or not! > Thank you in advance!
Well that totally depends on your forcefield. If your system does not have enough favourable long-range interactions then the energy will perforce be positive. This would also happen if your system was so dense you were in the steep part of your L-J functions. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
