| 查看: 1530 | 回复: 5 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
xzhfood荣誉版主 (著名写手)
|
[求助]
Gromacs 命令无法执行
|
||
|
$pdb2gmx -bash: pdb2gmx: command not found 我看了本版也有类似问题，说是路径没有配置，可我配置路径了啊， 安装成功 cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gromacs-5.0.2 -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY="/opt/fftw-3.3.4/lib/libfftw3f.so" -DFFTWF_INCLUDE_DIR="/opt/fftw-3.3.4/include/" -DCMAKE_C_COMPILER=/opt/gcc-4.8.2/bin/gcc -DCMAKE_CXX_COMPILER=/opt/gcc-4.8.2/bin/g++ -DGMX_MPI=on -DGMX_GPU=off 在/etc/profile中配置： export PATH=/opt/gromacs-5.0.2/bin:$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 |
回复此楼» 猜你喜欢
290求调剂
已经有3人回复
-
一志愿西南交通 专硕 材料355 本科双非 求调剂
已经有4人回复
-
295复试调剂
已经有6人回复
-
279分求调剂 一志愿211
已经有8人回复
-
工科材料085601 279求调剂
已经有8人回复
-
317求调剂
已经有8人回复
-
一志愿南昌大学，327分，材料与化工085600
已经有5人回复
-
274求调剂
已经有7人回复
-
317求调剂
已经有9人回复
-
招收调剂硕士
已经有11人回复
xzhfood
荣誉版主 (著名写手)
- 应助: 5 (幼儿园)
- 贵宾: 22.859
- 金币: 712.2
- 散金: 31
- 红花: 23
- 帖子: 1820
- 在线: 837小时
- 虫号: 6596
- 注册: 2003-04-11
- 专业: 食品科学基础
|
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
2楼2018-12-08 07:06:11
xzhfood
荣誉版主 (著名写手)
- 应助: 5 (幼儿园)
- 贵宾: 22.859
- 金币: 712.2
- 散金: 31
- 红花: 23
- 帖子: 1820
- 在线: 837小时
- 虫号: 6596
- 注册: 2003-04-11
- 专业: 食品科学基础
3楼2018-12-08 08:33:57
lastzealot
新虫 (著名写手)
【乱世的奸雄】
- 应助: 87 (初中生)
- 金币: 2684.9
- 散金: 876
- 红花: 24
- 帖子: 2920
- 在线: 212.3小时
- 虫号: 730090
- 注册: 2009-03-24
- 性别: GG
- 专业: 高分子材料结构与性能
6楼2019-02-05 12:08:02
