How to calculate potential energy surface ?

diffcwmol · 发表于 Post on 2015-3-26 23:08:56

As I'm not familiar with quantum chemical calculation, I would like to ask you how to calculate the potential energy surface ?
The case is described as tiny particles adsorb inside CNT model, which is got by MD simulation. "The potential energy surface of the interaction between a molecule and the wall was scanned at he", the paper said.
For me, the simplest way to obtain the values is Material studio. Could you give me some clues ? Thanks.

diffcwmol · 发表于 Post on 2015-3-27 09:58:12

Thanks, sob. it's really helpful for me. Using QCC means time consuming. I would like to just calculate the potential energy using equation of U.

sobereva · 发表于 Post on 2015-3-27 03:28:34

文中得到的准确来说不是势能面（3N-6维），而是势能曲线，是一维的。
可以基于分子力学也可以基于量子化学获得，取决于你需要的精度和能接受的耗时。只要程序能算能量，就可以通过对二者间距进行扫描能得到这样的势能曲线。简单来说，就是把二者摆成不同间距，计算能量，然后绘制能量vs间距的曲线。
比如基于分子力学可以用gromacs、amber、NAMD、MS等等；基于量子化学可以用Gaussian、ORCA等

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[综合交流] How to calculate potential energy surface ?