Hi researchers
In my work, I intend to calculate interaction energy (vdw, coul) between a given set of atoms, say, water’s oxygen and carboxylic’s hydrogen.
Is there any command to output such quantity?
Many thanks in advance
Hi researchers
In my work, I intend to calculate interaction energy (vdw, coul) between a given set of atoms, say, water’s oxygen and carboxylic’s hydrogen.
Is there any command to output such quantity?
Many thanks in advance