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1.        ÏÂÔØMolGridCal: https://molgridcal.codeplex.com
2.        ÏÂÔØÆäËüÉæ¼°µÄÈ«²¿Èí¼þ£º
http://pan.baidu.com/share/link? ... p;amp;uk=3710850057
3.        ÅäÖÃJDKºÍant±àÒëµÄ»·¾³
½âѹÎļþ£¬´ò¿ªÄ¿Â¼£ºMolGridCal_tutorial\02-soft\JDK&&ANT
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;C:\Program Files\Java\jdk1.7.0_02\bin;C:\Program Files\Java\jre7\bin;D:\Program Files\ant\bin
ͬÑù´´½¨JAVA_HOME±äÁ¿£¬È»ºóÊäÈ룺;C:\Program Files\Java\jdk1.7.0_02
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export JAVA_HOME=/home/tim/bai/soft/jdk7  ###(Äã°²×°µÄJDK·¾¶)
export ANT=/home/tim/bai/soft/ant192        ###(Äã°²×°µÄANT·¾¶)
export PATH=$ANT/bin:$JAVA_HOME/bin:$JAVA_HOME/jre/bin:$PATH
export LD_LIBRARY_PATH=$ANT/lib:$JAVA_HOME/lib:$JAVA_HOME/jre/lib:$JAVA_HOME/jre/lib/amd64:$LD_LIBRARY_PATH

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###> ant -version
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4.        ÅäÖÃFTPserver
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##> bin\ftpd.bat    res\conf\ftpd-typical.xml
¾Í¿ÉÒÔÖ±½ÓÆô¶¯FTPÁË¡£ÉèÖúÃÓû§ÃûºÍÃÜÂëºó£¬ÏȲâÊÔÒ»ÏÂÄÜ·ñÄܼFTP£¬±ÈÈçÊäÈëÄã»úÆ÷µÄIPµØÖ·ftp://xxxxx:2121£¬È»ºó°´ÕÕÌáʾÊäÈëÃÜÂë¿´ÊÇ·ñÄܵǼ£¬Èç¹ûÄܵǼFTP²Å¿ÉÒÔ½øÈëÏÂÒ»²¿¡£
FTPµÄ¹¦ÄÜÊÇÊÕ¼¯ºÍ´«ÊäÊý¾Ý

5.        JPPF-server ºÍ nodesµÄÉèÖþͼòµ¥ÁË£¬Ö»ÒªµÚÒ»²½µÄjavaÔËÐл·¾³ÉèÖúÃÁË£¬´ò¿ªÄ¿Â¼£ºMolGridCal_tutorial\02-soft\driver31ºÍMolGridCal_tutorial\02-soft\node31
windowsÏÂÆô¶¯DOS´°¿Ú£¬Çл»µ½ËüÃǵÄĿ¼ÏÂÃæ£¬Ö±½ÓÔËÐÐÃüÁî:
##> ant
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6.        ÔËÐÐMolGridCal
ÏÂÔØµÃµ½MolGridCalÖ®ºó£¬ÔËÐз½Ê½ºÍÔËÐÐserverºÍnodeÊÇÒ»ÑùµÄ£¬Ö±½ÓÔÚÖÕ¶Ë»òÕßDOS´°¿Ú£º
##> ant

ÔÚÔËÐÐǰһ¶¨ÒªÅäÖúÃMolGridCalÔËÐеIJÎÊýÎļþ£º¡°parameter.mgc¡±£¨¾ÍÔÚMolGridCalµÄ·¾¶ÏÂÃæ£©
Ipaddress           202.201.5.95     ------½¨Á¢µÄFTPµØÖ·
IpPort                2121                  -------½¨Á¢µÄFTPµÄ¶Ë¿Ú
User                   gridfvs                -------½¨Á¢µÄFTPÓû§Ãû
Password           gridfvs709          -------½¨Á¢µÄFTPÃÜÂë
Downloaddir       /VS1/ligands       -------FTPÉÏÓÃÓÚ¶Ô½ÓµÄĿ¼£¬Ò»°ãÔÚres/homeĿ¼ÏÂ
UploadDir           /VS1/result         -------FTPÉÏÓÃÓÚÊÕ¼¯Êý¾ÝµÄĿ¼
# The line show program run as below
Token               ZINC                   -------±êʶ·û£¬ÓÃÓÚ¿ìËÙɾ³ý·Ö×Ó
Program           Autodock_Vina    -------ʹÓõijÌÐòÃû³Æ£¬Õâ´ÎʹÓõÄÊÇVINA
Command             vina                -------³ÌÐòÔËÐеÄÃüÁî

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¸ü¶àÏàÐŵĽ̳̣¬Çë²Î¿¼¹Ù·½ÍøÖ·£ºhttps://molgridcal.codeplex.com/

[ Last edited by javacfish on 2013-10-24 at 20:52 ]
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