ABINIT Discussion Forums

Hi friends,

I'm thinking of getting the potentials between different parts of the system, an equialent way of understanding this would be as in MD simulations, we can divide all the atoms into energy groups, and at the end of the simulation you can get the VdW and Elactrostatic potential between each pair of groups. Is there such a way by which you can do that with the molecular dynamics in ABINIT?

Best regards,

Shixun

Dear Shixun,
I do not understand what you want exactly (thought this can be OK for other guys on the forum?), what do you mean by "getting the potentials between different parts of the system"? Which potential are you talking about? And "dividing the atoms into energy groups" to get VdW and electrostat pot is also quite obscure to me too.
Best wishes,
Eric