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)…

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…

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…

刨根问底,你知道:hover等4个伪类为什么要按顺序排列吗 引言 :link,:visited,:hover,:active这4个伪类大家都不陌生,4个伪类要按照LvHa这个爱恨原则来排(外国友人起的记忆方法),不然有些效果会出问题. 但是你们都想过这几个属性为什么要按顺序排吗? :link和:hover 当鼠标移动到a标签上时,会触发a标签上的:hover效果,但同时,此时的:link效果仍然存在于a标签上,既然两个效果都在a标签上起作用,那么根据css的就近原则,写在后面的css样式就覆盖了…

CPPTRAJ作为PTRAJ的继任者,拥有比PTRAJ更强大的功能,本教程会简要的介绍CPPTRAJ的用法及注意事项. 需要的文件: trpzip2.gb.nc trpzip2.ff10.mbondi.parm7 Loading a Topology and Trajectory 使用cpptraj命令可以打开cpptraj,log文件可以在cpptraj.log中找到. $ cpptraj CPPTRAJ: Trajectory Analysis. V16. ___ ___ ___ ___ |…

转自:http://www.raywenderlich.com/32963/apple-push-notification-services-in-ios-6-tutorial-part-2 Update 4/12/2013: Fully updated for iOS 6 (original post byMatthijs Hollemans, update by Ali Hafizji). This is the second part of a 2-part tutorial series…

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原文 GDI+ Tutorial for Beginners GDI+ is next evolution of GDI. Using GDI objects in earlier versions of Visual Studio was a pain. In Visual Studio .NET, Microsoft has taken care of most of the GDI problems and have made it easy to use. GDI+ resides in…

Download Compositing Mode demo project - 24 Kb Download Compositing Mode source - 26 Kb Download Compositing Quality demo project - 185 Kb Download Compositing Quality source - 192 Kb Download ColorMatrix Single Color demo project - 9 Kb Download Col…

please follow the tutorial from the official site :) http://flask.pocoo.org/docs/ You could download the zipped file from this site : 下载离线版doc ,将更加方便查看. You can download the documentation in other formats as well: as PDF as ePub as .mobi as zipped HT…