Watch 葛世杰/Computational Chemistry Notes

本仓库为计算化学笔记

Watch 葛世杰/vmwfn forked from 钟成/vmwfn

vcube - batch render cubes using vmd; MCubeGen - batch generate cubes using Multiwfn; MFigComp - compose multiple figs into one; tmwfn - read infor from multiple Gaussian logs and output table

Watch 葛世杰/alpha_ray

Watch 葛世杰/small script

Watch 葛世杰/coordmagic forked from 钟成/coordmagic

分子坐标操作， 产生分子图，产生描述符，制作动力学的top文件

Watch 葛世杰/ztools forked from 钟成/ztools

A batch of computational chemistry scripts efficiently completes tasks.

Watch 葛世杰/tsmonitor forked from 钟成/tsmonitor

Monitor Gaussian TS state search progress, and other calculation task (opt, relax scan, IRC...) Run in bash

Watch 葛世杰/pysoc

计算分子soc