分子表面计算库MSMS的linux安装教程

科研任务需要安装一个分子表面计算库MSMS（http://mgltools.scripps.edu/packages/MSMS/），但百度好久只有一个不完整的教程：http://blog.sciencenet.cn/blog-950202-1088180.html

无奈柯学上网后，谷歌到的第一条就解决了（对我就是在diss某度），链接如下：https://ssbio.readthedocs.io/en/latest/instructions/msms.html

Note！These instructions were created on an Ubuntu 17.04 system.

1. Head to the Download page, and under the header “MSMS 2.6.X - Current Release” download the “Unix/Linux i86_64” version - if this doesn’t work though you’ll want to try the “Unix/Linux i86” version later.

2. Download it, unarchive it to your library path:

   sudo mkdir /usr/local/lib/msms
   cd /usr/local/lib/msms
   tar zxvf /path/to/your/downloaded/file/msms_i86_64Linux2_2.6.1.tar.gz
   

3. Symlink the binaries (or alternatively, add the two locations to your PATH):

   sudo ln -s /usr/local/lib/msms/msms.x86_64Linux2.2.6.1 /usr/local/bin/msms
   sudo ln -s /usr/local/lib/msms/pdb_to_xyzr* /usr/local/bin
   

4. Fix a bug in the pdb_to_xyzr file (see: http://mailman.open-bio.org/pipermail/biopython/2015-November/015787.html):

   sudo vi /usr/local/lib/msms/pdb_to_xyzr
   

   at line 34, change:

   numfile = "./atmtypenumbers"
   

   to:

   numfile = "/usr/local/lib/msms/atmtypenumbers"
   

5. Repeat step 4 for the file /usr/local/lib/msms/pdb_to_xyzrn

6. Now try running msms in the terminal, it should say:

   $ msms
   MSMS 2.6.1 started on structure
   Copyright M.F. Sanner (1994)
   Compilation flags -O2 -DVERBOSE -DTIMING
   MSMS: No input stream specified