想找用multiwfn作的静电势图的文章

luluxuexizhong

求助各位大神好，最近我用multiwfn+VMD做出静电势图也做了极点，在极点值处我用的单位为kcal/mol做单位，但是被别的老师质疑静电势单位错误有问题，但是我问他他也说不出单位是什么，然后让我去看高斯，我想找出用multiwfn作图并且已经发表的文章，但是我在引用主页找了好久没看到有相关分类，各位大神有看到的能发我一下吗？特别特别感谢！

doublezhang

一般我们常说的分子静电势，指的是在分子的范德华表面，即电子密度为0.001 e/Bohr^3的等值面上，从无穷远处移动单位正电荷至某点时所需做的功。所以静电势的单位当然是能量单位kcal/mol。
使用谷歌学术搜索 Molecular Electrostatic Potential Multiwfn 即可：
https://pubs.rsc.org/en/content/articlehtml/2021/xx/d1cp02805g

sobereva

如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题明确体现出此帖内容是求助或提问，并清楚、准确反映出帖子具体内容，避免有任何歧义，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题“静电势作图”改了，以后务必注意

sobereva

里面都有Multiwfn结合VMD画的我的已发表的文章里的分子表面静电势图
全面探究18碳环独特的分子间相互作用与pi-pi堆积特征
http://sobereva.com/572（http://bbs.keinsci.com/thread-19660-1-1.html）
Multiwfn使用的高效的静电势算法的介绍文章已于PCCP期刊发表！
http://sobereva.com/614（http://bbs.keinsci.com/thread-24940-1-1.html）
使用Multiwfn结合VMD分析和绘制分子表面静电势分布
http://sobereva.com/196

以下文章也都用了Multiwfn结合VMD绘制表面静电势图。类似这样的文章至少有500篇，没工夫一一记录。Multiwfn+VMD是最佳的绘制分子表面静电势图的组合。
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静电势单位问题在Multiwfn手册里写得很明白


“我在引用主页找了好久没看到有相关分类” 严重病句。“去看高斯” 莫名其妙