[gmx-users] interaction energy
maryam6890 at gmail.com
Mon Feb 24 16:39:41 CET 2014
Dear gromacs users
My system contains protein and CNT and water molecules.
I want to obtain interaction energy. There is following equation in some
E(int) = E(cnt+protein) - E(cnt) - E(protein).
Based on this equation, should 3 MD simulations?
1- cnt in water
2- protein in water
3- protein and cnt in water
I have 3 questions:
1) Is my opinion true?
2) What means of E(x)? Are E(cnt) and E(protein) corresponded to total or
of cnt and protein in simulation # 1 and 2?
3) Is E(cnt+protein) corresponded to total potential energy
of cnt+protein in simulation # 3 ?
Thanks in advance
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