Hello everyone,

I have a problem in separating dispersive and repulsive energies from vdW energy.

When I try to extract the energy component from one frame of a trajectory file (.xtd) which is produced in Gulp dynamics simulation, although I can output the total of repulsive and dispersive energies, ie van der Waals energy, I cant obtain the componet energies separately.

Is there anyone who can provide some advice on this?

Thanks a lot in advance!

Best regards,

Wesley