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XCrySDen Èí¼þÏÂÔغͰ²×°ËµÃ÷
Ô­ÌûµØÖ·£ºhttp://forum.hongcam.net/viewthr ... &extra=page%3D1

¸Õ¸Õ°²×°ÁËXCrySDen Èí¼þ£¬±¾À´Ò»¿ªÊ¼ÊÇÏë¿´vaspµÄ½á¹ûµÄ£¬µ«ÊDz»ÖªµÀÔõô¿´£¬yangjinrong_lonÐÖÒªÊÇÓùý£¬²»·Á¹ýÀ´ËµËµ

Õâ¸öÈí¼þµÄÏÂÔØÍøÖ·ÊÇhttp://www.xcrysden.org/Download.html#pre1.6ÀïÃæÓи÷ÖÖ°æ±¾µÄ£¬ÎÒ°²×°µÄÊÇxc-1.5.17-xc-1.5.17-linux_x86-semishared.tar.gz.tar.gz°æ±¾£¬ÎÒÒѾ­°²×°¹ý£¬ÏÔʾûÓÐÎÊÌ⣬°²×°¹ý³Ì±È½Ï¼òµ¥£¬ÒòΪÊÇtarÎļþËùÒÔ²»Óð²×°£¬Ö»ÐèÒªÉèÖÃһЩ»·¾³±äÁ¿¼´¿É¡£



ÏÂÃæÊÇ°²×°¹ý³Ì:

1.Ê×ÏȽâѹËõtarÎļþ tar zxvf xc-1.5.17-xc-1.5.17-linux_x86-semishared.tar.gz.tar.gz

2. ½øÈëXCrySDen-1.5.17-bin-semisharedÎļþ¼Ð£¬Ö´ÐÐ./xcConfigure.sh È»ºó»áÎÊÄãһЩÎÊÌ⣬ÄãÖ»Òª¼òµ¥µÄÑ¡ÔñYºÍN¾ÍÐÐÁË¡£

3. ÉèÖû·¾³±äÁ¿ vi .bashrc
XCRYSDEN_TOPDIR=/public/all/XCrySDen-1.5.17-bin-shared
XCRYSDEN_SCRATCH=/tmp/XCRYSDEN_SCRATCH
export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"

4.±£´æbashrc Îļþ
  source .bashrc

5.ÔËÐУ¬Ö»ÐèÊäÈëxcrysden¼´¿É ,linuxϵͳÐèÒªxÏÔʾÈí¼þ£¬±ÈÈçxwin£¬exceed£¬XmanagerµÈµÈ

6.ÔÚÅäÖùý³ÌÖУ¬»á¸æËßÄãҪʵÏÖһЩ¹¦ÄÜÐèÒªÄÄЩ¶îÍâµÄÈí¼þ£¬ÏÂÃæÊǵØÖ·£¬ÓÐÐËȤµÄ¿ÉÒÔÈ¥ÏÂÔØ
XCRYSDEN uses a few external utility programs. These are the following:
   1.) the "Open Babel" program is needed to display molecular structure from
       Gaussian Z-matrix file.
   2.) the ImageMagick's suit of programs is used to print-to-file (PNG/JPG/GIF/...),
       to create animated-GIFs, and to screen dump windows.
   3.) the "Mplayer's mencoder" program is used to create AVI/MPEG movies
       from the animation snapshots.
   4.) xcrysden may also use other programs such as gifsicle, xwd, ppmtompeg, ...
   Open BABEL:  http://openbabel.org/
   IMAGEMAGICK: http://www.imagemagick.org/
   MENCODER:    http://www.mplayerhq.hu/


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