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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/
7.¹¦Äܼòµ¥½éÉÜ£¬ÏÂÃæÊÇתÔØÁ¿×Ó»¯Ñ§ÍøµÄÃèÊö
http://www.materialssimulation.com/node/447
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x86 °æÏÂÔصØÖ·£º http://d.namipan.com/d/xc-1.5.17 ... 7788a9ad2272254ce00 |
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