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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN"><HTML><HEAD> <META NAME="GENERATOR" CONTENT="SGML-Tools 1.0.9"> <TITLE>XMD - Molecular Dynamics Program: File Formats</TITLE> <LINK HREF="xmd-4.html" REL=next> <LINK HREF="xmd-2.html" REL=previous> <LINK HREF="xmd.html#toc3" REL=contents></HEAD><BODY><A HREF="xmd-4.html">Next</A><A HREF="xmd-2.html">Previous</A><A HREF="xmd.html#toc3">Contents</A><HR><H2><A NAME="s3">3. File Formats</A></H2><P><P>A variety of file formats can be used with XMD.<P><DL><P><DT><B> Input File </B><DD><P>XMD's main input is a text file. This file contains commands(described below) which control the simulation. This file isrequired.<P><DT><B> Output File </B><DD><P>The output file is also a text file. It contains the messagesgenerated by the commands in the input file. An output fileis always generated.<P><DT><B> Energy / Stress / Box / Trajectory </B><DD><P>These four types of files are also text files.They are optional and contain information generated during adynamics simulation. They are controlled by the commandsESAVE, SSAVE, BSAVE and TSAVE (see below).<P><DT><B> COR / RCV </B><DD><P>There are special format files (not Text files) that containatom positions as a function of time. They are written bythe <CODE>WRITE COR</CODE> and <CODE>WRITE RCV</CODE> commands. Theycan be read by XMD or by other support programs such as MSD, WMOVIEC,STRAIN, etc (see section on auxillary program below).<P><DT><B> XYZ / PDB </B><DD><P>Like the previous pair of files, these contain atoms positions.They are files that can be read by a variety of third party programs.They are created by the <CODE>WRITE XYZ</CODE> and <CODE>WRITE PDB</CODE> commands.<P><DT><B> STATE </B><DD><P>This file is a machine file which contain information needed tocontinue a simulation exactly. It is written and read with the<CODE>WRITE STATE</CODE> and <CODE>STATE</CODE> commands.<P></DL><P><P><P><HR><A HREF="xmd-4.html">Next</A><A HREF="xmd-2.html">Previous</A><A HREF="xmd.html#toc3">Contents</A></BODY></HTML>⌨️ 快捷键说明
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