sustiva.pdb PDB: 1FKO Create parameter and coordinate files for Sustiva 1. 加氢: $ reduce sustiva.pdb > sustiva_h.pdb sed -i s/"EFZ"/"SUS"/g sustiva_h.pdb 加氢完毕后把文件内所有“EFZ”换为“SUS”. 2.转换为mol2格式: $ antechamber -i sustiva_new.pdb -fi pdb…

Section 1: Introduction The input files required (using their default file names): prmtop - a file containing a description of the molecular topology and the necessary force field parameters. inpcrd (or a restrt from a previous run) - a file containi…

Section 1: Preparing the PDB file 1EMA是本次教程所用的pdb,可以在PDB数据库下载. pdb4amber -i 1EMA.pdb -o gfp.pdb --dry --reduce pdb4amber命令用于amber输入pdb格式文件的准备. --dry会删除晶体结构中的水分子(WATER),--reduce会对pdb加氢(H).命令执行完成后需要对产生的gfp.pdb进行手工微调,1) 需要把文件中所有MSE更换为MET:2) 把所有SE 原子(Se)…

When we have certain mutations that require more complex input parameters, we can leverage the Input Object Type in GraphQL. In this video, we’ll learn how to create an Input Object Type and how to add it to a GraphQL Mutation Type. const express = r…

第一次编译的时候电脑上未安装python,遂下载了python最新版本3.3.3,但是报了下面这个错误. 把python降到2.7.*的版本即可. 我这里测试2.7.6和2.7.3版本可以正常编译.…

1. bzip2 命令 基础格式: bzip2 [Options] file1 file2 file3 指令选项:(默认功能为压缩) -c //将输出写至标准输出 -d //进行解压操作 -v //输出压缩/解压的文件名和压缩比等信息 -k //在压缩/解压过程中保留原文件 -digit //digit部分为数字(1-9),代表压缩速度,digit越小,则压缩速度越快,但压缩效果越差,digit越大,则压缩速度越慢,压缩效果越好.默认为6. 命令的help usage: bzip2 [flags…

In the previous tutorial, you learned how to create a reusable knob control. However, it might not be obvious how to make it easy for other developers to reuse it. One way to share it would be to provide the source code files directly. However, this…

MapReduce Tutorial(个人指导) Purpose(目的) Prerequisites(必备条件) Overview(综述) Inputs and Outputs(输入输出) MapReduce - User Interfaces(用户接口) Payload(有效负载) Mapper Reducer Partitioner Counter Job Configuration(作业配置) Task Execution & Environment(任务执行和环境) Memory Man…

build your first app Now that you have Ionic and its dependencies installed, you can build your first app! This section will guide you through the process of starting a new application, adding pages, navigating between those pages, and more. Let's ge…

Welcome to Apache POI Tutorial. Sometimes we need to read data from Microsoft Excel Files or we need to generate reports in Excel format, mostly for Business or Finance purposes. Java doesn't provide built-in support for working with excel files, so…