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[求助] 求助如何利用vmd計算分子之間的作用力

求助如何利用vmd計算分子之間的作用力
附文獻內(nèi)容
A more general reason for the decreased water flux is the
introduction of significant direct interactions between the water
molecules and the functional groups as shown in Fig. 5B.
文獻圖片及圖標(biāo)
圖標(biāo)：
(B) The interaction energy of water with the CNTs averaged over
8ns of simulation is shown as function of the position of the oxygen atom
in the pore. The interaction with all but the end ring of carbon atoms, that
is common to all the CNTs studied is shown by the thick black line. The
average potential energy for interactions with the unfunctionalised end
carbon ring (thin black line), the ring of 4 OH groups (dashed blue line)
and 8 OH groups (solid blue line) are also shown with the energy values
given by the left hand scale. The potential energy for interactions with the
charged COO

groups is much larger and is shown by the right hand scale
for the case of 4 COO
groups (dashed red line) and 8COO

groups (solid
red line).

非常感謝

O4FR)(1TTVBM[KI2U8UT)D4.png

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