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[求助]
求助如何利用vmd计算分子之间的作用力
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求助如何利用vmd计算分子之间的作用力 附文献内容 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. 文献图片及图标 图标： (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). 非常感谢  O4FR)(1TTVBM[KI2U8UT)D4.png |
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