[gmx-users] about tutorial on virtual sites

[sujithkakkat .]

Hello Justin,

  I found that in  the virtual sites section of your tutorial, the energy
values of the system large positive . You had warned in the topology file
that the choice of the partial charges used are not guaranteed to work
always with OPLSAA . However, the momentum of inertial values points
indicate proper dynamics of the system.

Is the positive potential energy an out come of using the OPLSAA forcefield
? Is it normal to have positive potential energy?

Regards,

Sujith.