基于原子电荷极快速绘制超大体系的分子表面静电势图
Extremely fast plotting molecular surface electrostatic potential map of very large systems based on atomic charges
文/Sobereva@北京科音 2022-Apr-13
0 前言
笔者之前写过很多和分子表面静电势分析相关的文章,汇总见ht...
使用CP2K结合Multiwfn绘制密度差图、平面平均密度差曲线和电荷位移曲线
Use CP2K combined with Multiwfn to plot density difference maps, plane averaged density difference curves and charge displacement curves
文/Sobereva@北京科音
First release: 2022-Mar-10&n...
ORCA结合Multiwfn计算RESP、RESP2和1.2*CM5原子电荷的懒人脚本
A lazy script for ORCA combined with Multiwfn to calculate RESP, RESP2 and 1.2*CM5 atomic charges
文/Sobereva@北京科音
First release: 2022-Mar-15 Last update: 2022-Aug-6
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使用Multiwfn做IGMH分析非常清晰直观地展现化学体系中的相互作用
Performing IGMH analysis by Multiwfn to show interactions in chemical systems very clearly and intuitively
文/Sobereva@北京科音
First releas: 2022-Mar-7 Last update: 2024-Oct-29
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使用CP2K结合Multiwfn对周期性体系模拟UV-Vis光谱和分析电子激发态
Using CP2K combined with Multiwfn to simulate UV-Vis spectra and analyze electronic excited states for periodic systems
文/Sobereva@北京科音
First release: 2022-Feb-28 Last update...
使用Sobtop超级方便地创建二茂铁的GROMACS的拓扑文件
Using Sobtop to create GROMACS topology file for ferrocene super conveniently
文/Sobereva@北京科音 2022-Feb-17
0 前言
Sobtop是笔者开发的主要用于产生各种类型体系的GROMACS拓扑文件的程序,可以在主页http://soberev...
谈谈分子动力学模拟蛋白-配体复合物过程中配体发生脱离的原因
On the reasons why ligand detaches during molecular dynamics simulation of protein-ligand complex
文/Sobereva@北京科音 2022-Jan-13
有不少人问怎么他做基于经典力场的蛋白质-配体复合物的分子动力学模拟的过程中配体跑出去了。鉴于这个问题被问得...
理论设计由18碳环与锂原子构成的电场可控的光学开关
Theoretical design of an electric field controllable optical switch composed of cyclo[18]carbon and a lithium atom
文/Sobereva@北京科音 2022-Jan-2
1 前言
18碳环(cyclo[18]carbon)自从2019年在凝聚相中被实验...
使用Multiwfn绘制电荷转移光谱(CTS)直观分析电子光谱内在特征
Using Multiwfn to plot charge transfer spectrum (CTS) to intuitively analyze intrinsic characteristics of electronic spectrum
文/Sobereva@北京科音
First release: 2021-Dec-31 Last updat...
谈谈质子转移、氢原子转移、氢负离子转移的关系
On the relationship between proton transfer, hydrogen atom transfer, and hydrogen anion transfer
文/Sobereva@北京科音
First release: 2021-Dec-23 Last update: 2025-May-10
0 前言
质子转移、氢转移...