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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: Usage</TITLE> <LINK HREF="xmd-5.html" REL=next> <LINK HREF="xmd-3.html" REL=previous> <LINK HREF="xmd.html#toc4" REL=contents></HEAD><BODY><A HREF="xmd-5.html">Next</A><A HREF="xmd-3.html">Previous</A><A HREF="xmd.html#toc4">Contents</A><HR><H2><A NAME="s4">4. Usage</A></H2><P><P>The methods used to invoke XMD depend on the specific computerenvironment. At present XMD has been ported to UNIX and the IBM PCunder DOS. Under these environments the command used is<P><BLOCKQUOTE><CODE><PRE>xmd infile [ $1 $2 $3 .. $9 ] > outfile</PRE></CODE></BLOCKQUOTE><P>The parameters infile and outfile are to be replaced by the names ofyour input and output file. The > is the "IO redirection" symbol underboth DOS and UNIX, and it causes the output file to be written tooutfile. If the > symbol and the outfile are omitted, the output isprinted on the screen. Under DOS, the user must wait for this commandto finish before another can be run. Under UNIX, one can enter either<P><BLOCKQUOTE><CODE><PRE>nohup XMD infile > outfile &</PRE></CODE></BLOCKQUOTE><P>on the IBM Risc 6000 using the AIX operating system, or<P><BLOCKQUOTE><CODE><PRE>xmd infile > outfile &</PRE></CODE></BLOCKQUOTE><P>under Linux and other Unix's. These commands will run XMD in"background" mode. That is, while the program is running, you will beable to run other commands and programs as well. Both nohup and& arespecial to UNIX.<P><P>You can include up to 9 optional parameters after the input filename denoted as $1, $2, .. $9 in the example above.These strings will be substituted forthe strings $1, $2, $3, .. $9 in the input file.This allows you to leave some input file parameters unspecifieduntil you run it. For example, if you would like to run asimulation at a variety of temperatures, you can put the string" $1 " where XMD expects to see a temperature value.Then when you run the program, you can enter<P><BLOCKQUOTE><CODE><PRE>xmd infile 100 > outfile</PRE></CODE></BLOCKQUOTE><P>for one run, then<P><BLOCKQUOTE><CODE><PRE>xmd infile 200 > outfile</PRE></CODE></BLOCKQUOTE><P>for another, and run the simulation at 100 and 200 degrees Kelvin.For more information, see the sections on<A HREF="xmd-6.html#implementation-macros">command line macros</A>and on the<A HREF="xmd-8.html#command-macro">MACRO command</A>.<P><P><P><P><P>By default, XMD will search your current directory for a file namedconfig.xmd. This file can contain normal commands that you would liketo be run every time you run XMD in that directory. If XMD cannot findthe file in the current directory, it will then search the directorywhere the program itself is stored, and read that copy of config.xmd.Then, whether it finds config.xmd or not, XMD will read infile.<P><P><P><P><HR><A HREF="xmd-5.html">Next</A><A HREF="xmd-3.html">Previous</A><A HREF="xmd.html#toc4">Contents</A></BODY></HTML>⌨️ 快捷键说明
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