| 查看: 1587 | 回复: 2 | ||||
lfcmike新虫 (初入文坛)
|
[交流]
ucsf dock6 在ubuntu12的安装过程 已有2人参与
|
|
Download DOCK 6 from the official UCSF DOCK web-site and build source like this. ######################################################### ######################################################### # Compilation procedure for Dock 6.4 on Ubuntu Linux # # Date: 2013.03.03 # # Additional docs (where search for solutions): # http://dock.compbio.ucsf.edu/DOCK_6/faq.htm # http://mailman.docking.org/piper ... ptember/002247.html ######################################################### ######################################################### ######################################################### ################ install new packages ################### sudo apt-get install flex sudo apt-get install gfortran sudo apt-get install byacc ######################################################### ######################################################### ################## CONFIGURE SYSTEM ##################### ###### ###### set gfortran as g77 (no g77 on Ubuntu) ###### cd /usr/bin/ sudo ln -s gfortran g77 ###### ###### Set default YACC parser to byacc ###### sudo update-alternatives --config yacc ######################################################### ######################################################### ######################## BUILD ########################## ###### ###### Unpack: ###### tar -xvzf dock.6.4_source.tar.gz ###### ###### Compile: ###### cd dock6/install/ ./configure gnu make clean make ######################################################### ######################### DONE ########################## ######################################################### ############ software is in: bin direcotry ############## ######################################################### |
回复此楼» 收录本帖的淘帖专辑推荐
 Autodock |
» 猜你喜欢
拟解决的关键科学问题还要不要写
已经有6人回复
-
存款400万可以在学校里躺平吗
已经有14人回复
-
Materials Today Chemistry审稿周期
已经有6人回复
-
基金委咋了？2026年的指南还没有出来？
已经有10人回复
-
基金申报
已经有6人回复
-
推荐一本书
已经有13人回复
-
国自然申请面上模板最新2026版出了吗？
已经有17人回复
-
纳米粒子粒径的测量
已经有8人回复
-
疑惑？
已经有5人回复
-
计算机、0854电子信息（085401-058412）调剂
已经有5人回复
xufund
至尊木虫 (知名作家)
- 应助: 4 (幼儿园)
- 金币: 18237.5
- 散金: 20
- 红花: 5
- 帖子: 6734
- 在线: 811.7小时
- 虫号: 311488
- 注册: 2006-12-30
- 专业: 合成药物化学
2楼2013-03-04 22:26:33
★
小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
|
请问，安装过程中最后一步，是干嘛的？没有看懂~写了optional，是不是可做可不做，那什么时候需要做最后一步呢？ 具体内容我附在下面了： (6) OPTIONAL: Alternate executables. (i) DOCK with parallel processing functionality requires a Message Passing Interface (MPI) library. Because of the vagaries of MPI libraries, building parallel DOCK has more pitfalls than installing the serial version. The MPI library must be installed and running on the system if the parallel features of DOCK are to be used. Currently, the DOCK installation mechanism only directly supports the MPICH2 and MPICH implementations. (But other MPI implementations can be accommodated probably with the only extra effort of editing the config.h file.) The MPICH2 library is freely available from Argonne National Labs ( http://www-unix.mcs.anl.gov/mpi/mpich/ ). Once MPI is installed, define the environment variable MPICH_HOME to the top level MPICH2 directory. MPICH_HOME will be referenced by all stages of the build procedure - from configuration through testing. See the Parallel DOCK section for execution information. WARNING: The parallel configuration files have been tailored to a typical MPICH2 build. Linking problems, such as undefined references and cannot find libbla_bla, can occur due to idiosyncrasies in the MPI installation. One corrective approach is to use manual linking; add to the LIBS definition in config.h the link flags (-L and -l) from the command: $MPICH_HOME/mpicc -show; in general, the LIBS should contain those link flags in the same order. (ii) DOCK with PB/SA scoring requires OpenEye Toolkits. In particular, DOCK uses the APIs as in OEChem TK 1.7.0 and Zap TK 2.1.1. These can be obtained from OpenEye (http://www.eyesopen.com/). Once they are installed, define the environment variable ZAP_HOME to the directory that contains the ZAP library. ZAP_HOME is used during installation and testing. For execution the environment variable OE_LICENSE must also be defined to the full path of the license file. 看半天不知道这是干嘛的？写了optional，是不是可做可不做，那什么时候需要做最后一步呢？ |
3楼2014-06-11 18:46:47