[gmx-users] total energy of system is positive,MD normal ?
Mark.Abraham at anu.edu.au
Mon May 29 10:19:55 CEST 2006
> 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.
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