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xzhfood荣誉版主 (著名写手)
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[求助]
Gromacs 命令无法执行
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$pdb2gmx -bash: pdb2gmx: command not found 我看了本版也有类似问题，说是路径没有配置，可我配置路径了啊， 安装成功 cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gromacs-5.0.2 -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY="/opt/fftw-3.3.4/lib/libfftw3f.so" -DFFTWF_INCLUDE_DIR="/opt/fftw-3.3.4/include/" -DCMAKE_C_COMPILER=/opt/gcc-4.8.2/bin/gcc -DCMAKE_CXX_COMPILER=/opt/gcc-4.8.2/bin/g++ -DGMX_MPI=on -DGMX_GPU=off 在/etc/profile中配置： export PATH=/opt/gromacs-5.0.2/bin:$PATH export LD_LIBRARY_PATH=/opt/gromacs-5.0.2/lib64:$LD_LIBRARY_PATH 重启 也运行了 source /opt/gromacs-5.0.2/bin/GMXRC 还是-bash: pdb2gmx: command not found |
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xzhfood
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3楼2018-12-08 08:33:57
2楼2018-12-08 07:06:11
xzhfood
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很奇怪，gmx执行成功，但是pdb2gmx找不到！ [root@localhost xzhfood]# gmx :-) GROMACS - gmx, 2016 (-: GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2015, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx, version 2016 Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/xzhfood Command line: gmx SYNOPSIS gmx [-[no]h] [-[no]quiet] [-[no]version] [-[no]copyright] [-nice <int>] [-[no]backup] OPTIONS Other options: -[no]h (no) Print help and quit -[no]quiet (no) Do not print common startup info or quotes -[no]version (no) Print extended version information and quit -[no]copyright (yes) Print copyright information on startup -nice <int> (19) Set the nicelevel (default depends on command) -[no]backup (yes) Write backups if output files exist Additional help is available on the following topics: commands List of available commands selections Selection syntax and usage To access the help, use 'gmx help <topic>'. For help on a command, use 'gmx help <command>'. GROMACS reminds you: "Everything's formed from particles" (Van der Graaf Generator) [root@localhost xzhfood]# pdb2gmx bash: pdb2gmx: command not found... |
4楼2018-12-08 16:57:06
lastzealot
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6楼2019-02-05 12:08:02