📄 xmd-1.html
字号:
<!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: Features</TITLE> <LINK HREF="xmd-2.html" REL=next> <LINK HREF="xmd.html#toc1" REL=contents></HEAD><BODY><A HREF="xmd-2.html">Next</A>Previous<A HREF="xmd.html#toc1">Contents</A><HR><H2><A NAME="s1">1. Features</A></H2><P><P>XMD is a computer program for performing molecular dynamics simulations.It is designed for the simulation of metals and ceramics.It has the following features.<P><DL><P><DT><B> Computer System </B><DD><P><UL><LI>C source code is availble for easy porting to a variety of computers.</LI><LI>Can be compiled using POSIX thread functions to take advantageof multi-CPU computers(see section on<A HREF="xmd-6.html#implementation-parallel">Parallel Processing</A>).</LI></UL><P><DT><B> Molecular Dynamics </B><DD><P><UL><LI>Constant temperature using velocity re-scaling algorithm(CLAMP command).</LI><LI>Constant pressure using either Andersen's algorithm ora simple volume "rescaling" algorithm suitable forlattice constant versus temperature calculations.(PRESSURE command).</LI><LI>Efficient system relaxation (local minima) algorithm (QUENCH command).</LI><LI>Constrain selected atoms to remain fixed in space (FIX command).</LI><LI>Constrain selected atoms to remain in a line or plane (CONSTRAIN command).</LI><LI>Apply an unique external force to individual atoms (EXTFORCE command).</LI><LI>Tether selected atoms to their initial positions with springs ofvarious spring constants (EXTSPRING command).</LI><LI>Apply velocity damping coefficients to selected atoms (DAMP command).</LI><LI>Uses pair potential, Embedded Atom Method potentials (EAM),Tersoff's Silicon-Carbide potential or Stillinger-Weber Si potential.</LI></UL><P><DT><B> Program Input </B><DD><P><UL><LI>All program actions are controlled by commands read from one or moretext files.</LI><LI>A macro processor lets you enter strings from the command lineor define strings within the command file (MACRO command)(see section on <A HREF="xmd-6.html#implementation-macros">macros</A>).</LI><LI>A built-in calculator with variables that can be used with all numberinput (CALC command)(see section on the <A HREF="xmd-6.html#implementation-calc">Built-in Calculator</A>).</LI><LI>Input file instruct the reading of another input file (READ command).</LI><LI>Flexible creation (FILL command) and editing of atomic structures.</LI><LI>Select subsets of atoms using a variety of patterns (SELECT, SET and TAGcommands).</LI><LI>Perform actions on selected atoms, such as moving them (MOVE),inserting defects (SCREW, WAVE), setting atom type (TYPE), setting atommass (MASS), rotating selected atoms (ROTATE), etc.</LI><LI>Some commands (MOVE, DAMP, EXTFORCE and EXTSPRING) allow input valuesto be a function of atomic coordinates.</LI></UL><P><P><DT><B> Program Output </B><DD><P><UL><LI>Save the complete simulation state for later continuation (WRITE STATEcommand).</LI><LI>Accumulate system energies (ESAVE and WRITE ENERGY commands), atomicstress (SSAVE and WRITE STRESS commands), atom coordinates (WRITEPARTICLE command) and other information to text files during simulation.</LI><LI>Coordinates can be stored in special compact format (RCV or CORcommands) for later use with companion programs such as WMOVIEC whichproduces movies.</LI><LI>Save atomic coordinates in a Protein Data Bank file for use withdisplay software such as MSI's Cerius2 (WRITE PDB command),or standard XYZ format (WRITE XYZ command).</LI><LI>Built-in plotting routines for plotting atom configuration in color ona Postscript device (PLOT command).</LI></UL><P></DL><P><P><P><P><P><HR><A HREF="xmd-2.html">Next</A>Previous<A HREF="xmd.html#toc1">Contents</A></BODY></HTML>⌨️ 快捷键说明
复制代码
Ctrl + C
搜索代码
Ctrl + F
全屏模式
F11
切换主题
Ctrl + Shift + D
显示快捷键
?
增大字号
Ctrl + =
减小字号
Ctrl + -