本家様 https://github.com/QVina/qvina

[root@centos7 ~]# cat /etc/redhat-release
CentOS Linux release 7.9.2009 (Core)
 
[root@centos7 ~]# 
 
[root@centos7 ~]# cd /apps
 
[root@centos7 apps]# git clone https://github.com/QVina/qvina
 
[root@centos7 apps]# cd qvina/
 
[root@centos7 qvina]# 
 
[root@centos7 qvina]# ls -lF
total 16
drwxr-xr-x. 2 root root   125 Feb 22 08:18 bin/
drwxr-xr-x. 4 root root    53 Feb 22 08:18 build/
drwxr-xr-x. 2 root root    40 Feb 22 08:18 docs/
drwxr-xr-x. 4 root root    34 Feb 22 08:18 For Comparison/
-rw-r--r--. 1 root root 11358 Feb 22 08:18 LICENSE
-rw-r--r--. 1 root root  2225 Feb 22 08:18 README.md
drwxr-xr-x. 5 root root    42 Feb 22 08:18 src/
 
[root@centos7 qvina]# ls -lF bin
total 22652
-rwxr-xr-x. 1 root root 3317424 Feb 22 08:18 qvina02*
-rw-r--r--. 1 root root 4277120 Feb 22 08:18 qvina2.1
-rwxr-xr-x. 1 root root 1979191 Feb 22 08:18 qvina_split02*
-rw-r--r--. 1 root root 4279488 Feb 22 08:18 qvina-w
-rwxr-xr-x. 1 root root 4033824 Feb 22 08:18 qvina-w_serial*
-rwxr-xr-x. 1 root root 3317424 Feb 22 08:18 vina*
-rwxr-xr-x. 1 root root 1979191 Feb 22 08:18 vina_split*
 
[root@centos7 qvina]# 
 
[root@centos7 qvina]# file bin/*
bin/qvina02:        ELF 64-bit LSB executable, x86-64, version 1 (GNU/Linux), statically linked, for GNU/Linux 2.6.24, BuildID[sha1]=ce2229e9afb492c3df182a938795ecd35702b8e7, not stripped
bin/qvina2.1:       ELF 64-bit LSB executable, x86-64, version 1 (GNU/Linux), statically linked, for GNU/Linux 2.6.32, BuildID[sha1]=2df3f7c728efdcb2985dff5db6a2286f3265a8fd, not stripped
bin/qvina_split02:  ELF 64-bit LSB executable, x86-64, version 1 (GNU/Linux), statically linked, for GNU/Linux 2.6.24, BuildID[sha1]=c1ab85a95950b5a909e019964a1c087e2cf10846, not stripped
bin/qvina-w:        ELF 64-bit LSB executable, x86-64, version 1 (GNU/Linux), statically linked, for GNU/Linux 2.6.32, BuildID[sha1]=c0576cb378fbd22a6466e769adb52a416e1b917f, not stripped
bin/qvina-w_serial: ELF 64-bit LSB executable, x86-64, version 1 (GNU/Linux), statically linked, BuildID[sha1]=d08d7cd02af01c4a0f6790c23bb9b8fb58776c32, for GNU/Linux 3.2.0, not stripped
bin/vina:           ELF 64-bit LSB executable, x86-64, version 1 (GNU/Linux), statically linked, for GNU/Linux 2.6.24, BuildID[sha1]=ce2229e9afb492c3df182a938795ecd35702b8e7, not stripped
bin/vina_split:     ELF 64-bit LSB executable, x86-64, version 1 (GNU/Linux), statically linked, for GNU/Linux 2.6.24, BuildID[sha1]=c1ab85a95950b5a909e019964a1c087e2cf10846, not stripped
 
[root@centos7 qvina]#
[root@centos7 qvina]# ./bin/qvina02
Missing receptor.
 
Correct usage:
 
Input:
  --receptor arg        rigid part of the receptor (PDBQT)
  --flex arg            flexible side chains, if any (PDBQT)
  --ligand arg          ligand (PDBQT)
 
Search space (required):
  --center_x arg        X coordinate of the center
  --center_y arg        Y coordinate of the center
  --center_z arg        Z coordinate of the center
  --size_x arg          size in the X dimension (Angstroms)
  --size_y arg          size in the Y dimension (Angstroms)
  --size_z arg          size in the Z dimension (Angstroms)
 
Output (optional):
  --out arg             output models (PDBQT), the default is chosen based on
                        the ligand file name
  --log arg             optionally, write log file
 
Misc (optional):
  --cpu arg                 the number of CPUs to use (the default is to try to
                            detect the number of CPUs or, failing that, use 1)
  --seed arg                explicit random seed
  --exhaustiveness arg (=8) exhaustiveness of the global search (roughly
                            proportional to time): 1+
  --num_modes arg (=9)      maximum number of binding modes to generate
  --energy_range arg (=3)   maximum energy difference between the best binding
                            mode and the worst one displayed (kcal/mol)
 
Configuration file (optional):
  --config arg          the above options can be put here
 
Information (optional):
  --help                display usage summary
  --help_advanced       display usage summary with advanced options
  --version             display program version
 
[root@centos7 qvina]#
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Last-modified: 2024-02-22 (木) 08:22:16