3楼: Originally posted by souledge at 2012-12-13 12:36:02
如果没有学过如何写Perl脚本来批量计算，那么可以用简单的批处理方法计算。
首先建立需要批量计算中的任意一个模型，设置好参数，Save Files，复制出其中的input文件。
根据自己要批量进行的参数设置（比如修改键 ...

RunDMol3.bat -np 1 1
RunDMol3.bat -np 1 2
...
RunDMol3.bat -np 1 N

DESCRIPTION

   RunDMol3 scripts are used to run DMol3 as a standalone program in serial
   or parallel mode. RunDMol3.sh is provided for UNIX and LINUX servers,
   while RunDMol3.bat is provided for Windows servers.

  Usage:  
     RunDMol3.sh [-h] [ -q ]  [-nodelete] [-np ] (Unix)
  or
     RunDMol3    [-h] [-nodelete] [-np ] (Windows)

  ARGUMENTS

     -h        - displays this help text.

     -nodelete - retain all server and scratch files

     -np       - run in parallel on "number of processors".
                 Serial version of DMol3 is executed when the
                 -np option is missing. If the -np option is 1, then
                 parallel DMol3 is executed on one CPU.

      -q    - submit the job to the required queue. Gateway
                 has to be configured to use this queuing system.


     basename  - name of the DMol3 job. Input is read from "basename".input
                 and output is written to "basename".outmol

  EXAMPLE

    To run the case "h2o" on 2 processors use the command
      "D:\Program Files\Accelrys\Materials Studio\DMol3\bin\RunDMol3" -np 2 h2o

    This assumes that Materials Studio has been installed in the default
    location on your "D:\" drive.